ChemSpider 2D Image | (4aS,8aR)-2-({2-[(Cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl}methyl)decahydroisoquinoline | C20H33N3O3S

(4aS,8aR)-2-({2-[(Cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl}methyl)decahydroisoquinoline

  • Molecular FormulaC20H33N3O3S
  • Average mass395.559 Da
  • Monoisotopic mass395.224274 Da
  • ChemSpider ID23045372
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(4aS,8aR)-2-({2-[(Cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl}methyl)decahydroisochinolin [German] [ACD/IUPAC Name]
(4aS,8aR)-2-({2-[(Cyclopropylméthyl)sulfonyl]-1-(2-méthoxyéthyl)-1H-imidazol-5-yl}méthyl)décahydroisoquinoléine [French] [ACD/IUPAC Name]
(4aS,8aR)-2-({2-[(Cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl}methyl)decahydroisoquinoline [ACD/IUPAC Name]
Isoquinoline, 2-[[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl]decahydro-, (4aS,8aR)- [ACD/Index Name]
(4aS*,8aR*)-2-{[2-[(cyclopropylmethyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}decahydroisoquinoline

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 547.6±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.5 mmHg at 25°C
Enthalpy of Vaporization: 82.7±3.0 kJ/mol
Flash Point: 285.0±32.9 °C
Index of Refraction: 1.648
Molar Refractivity: 106.4±0.5 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 0
ACD/LogP: 2.43
ACD/LogD (pH 5.5): 1.11
ACD/BCF (pH 5.5): 1.45
ACD/KOC (pH 5.5): 13.23
ACD/LogD (pH 7.4): 2.69
ACD/BCF (pH 7.4): 55.10
ACD/KOC (pH 7.4): 503.25
Polar Surface Area: 73 Å2
Polarizability: 42.2±0.5 10-24cm3
Surface Tension: 52.6±7.0 dyne/cm
Molar Volume: 292.6±7.0 cm3

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