(4S,4aS,8aR)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-phenyl-decahydroquinolin-4-ol

• ChemBase编号: 363380
• 分子式: C21H27NO3
• 平均质量: 341.44398
• 单一同位素质量: 341.19909373
• SMILES: [C@]1([C@@H]2[C@H](N(Cc3oc(cc3)CO)CC1)CCCC2)(c1ccccc1)O
• Canonical SMILES: OCc1ccc(o1)CN1CC[C@@]([C@@H]2[C@H]1CCCC2)(O)c1ccccc1
• InChI: InChI=1S/C21H27NO3/c23-15-18-11-10-17(25-18)14-22-13-12-21(24,16-6-2-1-3-7-16)19-8-4-5-9-20(19)22/h1-3,6-7,10-11,19-20,23-24H,4-5,8-9,12-15H2/t19-,20+,21+/m0/s1
• InChIKey: JVAWKQPNOKOMAT-PWRODBHTSA-N

名称和登记号

名称

• IUPAC标准名: (4S,4aS,8aR)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-phenyl-decahydroquinolin-4-ol
• IUPAC传统名: (4S,4aS,8aR)-1-{[5-(hydroxymethyl)furan-2-yl]methyl}-4-phenyl-octahydroquinolin-4-ol
• 别名: (4S*,4aS*,8aR*)-1-{[5-(hydroxymethyl)-2-furyl]methyl}-4-phenyldecahydroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 13.456207
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.697885
• LogD (pH = 7.4): 0.90453327
• Log P: 2.4931056
• 摩尔折射率: 98.0695 cm^3
• 极化性: 38.337963 Å^3
• 极化表面积: 56.84 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: 4
• 质子供体: 2
• Log P: 3.01
• LOG S: -3.25
• 极化表面积: 56.84 Å^2
• 可自由旋转的化学键: 4