4-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile

• ChemBase编号: 433146
• 分子式: C23H29N3O
• 平均质量: 363.49586
• 单一同位素质量: 363.23106256
• SMILES: [C@]1([C@@H]2[C@@H](N(Cc3cn(c(c3)C#N)CC)CC1)CCCC2)(c1ccccc1)O
• Canonical SMILES: N#Cc1cc(cn1CC)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C23H29N3O/c1-2-25-16-18(14-20(25)15-24)17-26-13-12-23(27,19-8-4-3-5-9-19)21-10-6-7-11-22(21)26/h3-5,8-9,14,16,21-22,27H,2,6-7,10-13,17H2,1H3/t21-,22-,23+/m0/s1
• InChIKey: AQVHJCIBTHUSEK-RJGXRXQPSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinolin-1-yl]methyl}-1-ethyl-1H-pyrrole-2-carbonitrile
• IUPAC传统名: 4-{[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinolin-1-yl]methyl}-1-ethylpyrrole-2-carbonitrile
• 别名: 1-ethyl-4-{[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]methyl}-1H-pyrrole-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 13.790878
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49845648
• LogD (pH = 7.4): 2.075082
• Log P: 3.7166731
• 摩尔折射率: 108.9884 cm^3
• 极化性: 42.17808 Å^3
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.55
• 极化表面积: 52.19 Å^2
• 可自由旋转的化学键: 4