3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinoline-1-carbonyl]benzonitrile

• ChemBase编号: 424523
• 分子式: C23H24N2O2
• 平均质量: 360.44886
• 单一同位素质量: 360.18377802
• SMILES: N1(C(=O)c2cc(C#N)ccc2)[C@@H]2[C@@H]([C@@](CC1)(c1ccccc1)O)CCCC2
• Canonical SMILES: N#Cc1cccc(c1)C(=O)N1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C23H24N2O2/c24-16-17-7-6-8-18(15-17)22(26)25-14-13-23(27,19-9-2-1-3-10-19)20-11-4-5-12-21(20)25/h1-3,6-10,15,20-21,27H,4-5,11-14H2/t20-,21-,23+/m0/s1
• InChIKey: ZXTJPEXKADCEAH-QNWVGRARSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-decahydroquinoline-1-carbonyl]benzonitrile
• IUPAC传统名: 3-[(4S,4aS,8aS)-4-hydroxy-4-phenyl-octahydroquinoline-1-carbonyl]benzonitrile
• 别名: 3-{[(4S*,4aS*,8aS*)-4-hydroxy-4-phenyloctahydro-1(2H)-quinolinyl]carbonyl}benzonitrile

理论计算性质

JChem

• Acid pKa: 13.789196
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4928994
• LogD (pH = 7.4): 3.4928994
• Log P: 3.4928997
• 摩尔折射率: 105.0359 cm^3
• 极化性: 40.31595 Å^3
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.6
• 极化表面积: 64.33 Å^2
• 可自由旋转的化学键: 2