ChemSpider 2D Image | (2S,10R)-N-(1,3-Benzodioxol-5-yl)-3,15-diazatetracyclo[7.7.1.0~2,7~.0~10,15~]heptadec-7-ene-3-carbothioamide | C23H29N3O2S

(2S,10R)-N-(1,3-Benzodioxol-5-yl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide

  • Molecular FormulaC23H29N3O2S
  • Average mass411.560 Da
  • Monoisotopic mass411.198059 Da
  • ChemSpider ID21532002

  • defined stereocentres - 2 of 4 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S,10R)-N-(1,3-Benzodioxol-5-yl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-en-3-carbothioamid [German] [ACD/IUPAC Name]
(2S,10R)-N-(1,3-Benzodioxol-5-yl)-3,15-diazatetracyclo[7.7.1.02,7.010,15]heptadec-7-ene-3-carbothioamide [ACD/IUPAC Name]
(2S,10R)-N-(1,3-Benzodioxol-5-yl)-3,15-diazatétracyclo[7.7.1.02,7.010,15]heptadéc-7-ène-3-carbothioamide [French] [ACD/IUPAC Name]
6,13-Methano-2H-dipyrido[1,2-a:3',2'-e]azocine-1(8H)-carbothioamide, N-1,3-benzodioxol-5-yl-3,4,6,6a,7,9,10,12,13,13a-decahydro-, (6aR,13aS)- [ACD/Index Name]
((2S,9S,1R,10R)-3,15-diazatetracyclo[7.7.1.0<2,7>.0<10,15>]heptadec-7-en-3-yl)(2H-benzo[3,4-d]1,3-dioxolen-5-ylamino)methane-1-thione
(6S,6aR,13R,13aS)-N-(1,3-benzodioxol-5-yl)-3,4,6,7,8,9,10,12,13,13a-decahydro-2H-6,13-methanodipyrido[1,2-a:3',2'-e]azocine-1(6aH)-carbothioamide

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.3±0.1 g/cm3
Boiling Point: 550.3±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 83.0±3.0 kJ/mol
Flash Point: 286.6±32.9 °C
Index of Refraction: 1.689
Molar Refractivity: 116.9±0.4 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 1.16
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 4.20
ACD/LogD (pH 7.4): 2.21
ACD/BCF (pH 7.4): 9.44
ACD/KOC (pH 7.4): 47.29
Polar Surface Area: 69 Å2
Polarizability: 46.3±0.5 10-24cm3
Surface Tension: 67.6±5.0 dyne/cm
Molar Volume: 306.1±5.0 cm3

Click to predict properties on the Chemicalize site


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