(4S,4aS,8aS)-1-{[4-(2-hydroxyethoxy)phenyl]methyl}-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 335679
• 分子式: C24H31NO3
• 平均质量: 381.50784
• 单一同位素质量: 381.23039386
• SMILES: [C@]1([C@@H]2[C@@H](N(CC1)Cc1ccc(cc1)OCCO)CCCC2)(c1ccccc1)O
• Canonical SMILES: OCCOc1ccc(cc1)CN1CC[C@@]([C@@H]2[C@@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C24H31NO3/c26-16-17-28-21-12-10-19(11-13-21)18-25-15-14-24(27,20-6-2-1-3-7-20)22-8-4-5-9-23(22)25/h1-3,6-7,10-13,22-23,26-27H,4-5,8-9,14-18H2/t22-,23-,24+/m0/s1
• InChIKey: ISNZJYDCUJJXDP-KMDXXIMOSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aS)-1-{[4-(2-hydroxyethoxy)phenyl]methyl}-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aS)-1-{[4-(2-hydroxyethoxy)phenyl]methyl}-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aS*)-1-[4-(2-hydroxyethoxy)benzyl]-4-phenyldecahydro-4-quinolinol

理论计算性质

JChem

• Acid pKa: 13.770191
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08011404
• LogD (pH = 7.4): 1.452226
• Log P: 3.4324346
• 摩尔折射率: 111.7407 cm^3
• 极化性: 44.00745 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.72
• LOG S: -3.3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6