ChemSpider 2D Image | (3S)-1-Azabicyclo[2.2.2]oct-3-yl 6-{(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxy-1-piperidinyl}hexanoate | C27H41ClN4O5

(3S)-1-Azabicyclo[2.2.2]oct-3-yl 6-{(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxy-1-piperidinyl}hexanoate

  • Molecular FormulaC27H41ClN4O5
  • Average mass537.091 Da
  • Monoisotopic mass536.276550 Da
  • ChemSpider ID9447640

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(3S)-1-Azabicyclo[2.2.2]oct-3-yl 6-{(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxy-1-piperidinyl}hexanoate [ACD/IUPAC Name]
(3S)-1-Azabicyclo[2.2.2]oct-3-yl-6-{(3S,4R)-4-[(4-amino-5-chlor-2-methoxybenzoyl)amino]-3-methoxy-1-piperidinyl}hexanoat [German] [ACD/IUPAC Name]
1-Piperidinehexanoic acid, 4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxy-, (3S)-1-azabicyclo[2.2.2]oct-3-yl ester, (3S,4R)- [ACD/Index Name]
6-{(3S,4R)-4-[(4-Amino-5-chloro-2-méthoxybenzoyl)amino]-3-méthoxy-1-pipéridinyl}hexanoate de (3S)-1-azabicyclo[2.2.2]oct-3-yle [French] [ACD/IUPAC Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 640.0±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 94.5±3.0 kJ/mol
Flash Point: 340.9±31.5 °C
Index of Refraction: 1.590
Molar Refractivity: 143.1±0.4 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 2.02
ACD/LogD (pH 5.5): -1.68
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): 0.53
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 6.66
Polar Surface Area: 106 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 56.9±5.0 dyne/cm
Molar Volume: 423.9±5.0 cm3

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