ChemSpider 2D Image | LAPAQUISTAT | C31H39ClN2O8

LAPAQUISTAT

  • Molecular FormulaC31H39ClN2O8
  • Average mass603.103 Da
  • Monoisotopic mass602.239502 Da
  • ChemSpider ID8135996
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(1-{[(3R,5S)-7-Chlor-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-4-piperidinyl)essigsäure [German] [ACD/IUPAC Name]
(1-{[(3R,5S)-7-Chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}-4-piperidinyl)acetic acid [ACD/IUPAC Name]
(1-{[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-1,2,3,5-tetrahydro-4,1-benzoxazepin-3-yl]acetyl}piperidin-4-yl)acetic acid
189059-71-0 [RN]
4-Piperidineacetic acid, 1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1,2,3,5-tetrahydro-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-4,1-benzoxazepin-3-yl]acetyl]- [ACD/Index Name]
8662
Acide (1-{2-[(3R,5S)-7-chloro-5-(2,3-diméthoxyphényl)-1-(3-hydroxy-2,2-diméthylpropyl)-2-oxo-1,2,3,5-tétrahydro-4,1-benzoxazépin-3-yl]acétyl}-4-pipéridinyl)acétique [French] [ACD/IUPAC Name]
lapaquistat [Spanish] [INN]
lapaquistat [French] [INN]
LAPAQUISTAT [INN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point: 824.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.1 mmHg at 25°C
Enthalpy of Vaporization: 125.5±3.0 kJ/mol
Flash Point: 452.2±34.3 °C
Index of Refraction: 1.565
Molar Refractivity: 155.9±0.3 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 2
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 2.56
ACD/BCF (pH 5.5): 32.98
ACD/KOC (pH 5.5): 246.52
ACD/LogD (pH 7.4): 0.76
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.92
Polar Surface Area: 126 Å2
Polarizability: 61.8±0.5 10-24cm3
Surface Tension: 48.9±3.0 dyne/cm
Molar Volume: 478.4±3.0 cm3

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