(1R,3S,5S)-8-[3-(4-hydroxyphenyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-ol

• ChemBase编号: 663120
• 分子式: C20H21NO3
• 平均质量: 323.38564
• 单一同位素质量: 323.15214354
• SMILES: N1(C(=O)c2cc(c3ccc(cc3)O)ccc2)[C@H]2C[C@@H](C[C@@H]1CC2)O
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cccc(c1)c1ccc(cc1)O
• InChI: InChI=1S/C20H21NO3/c22-18-8-4-13(5-9-18)14-2-1-3-15(10-14)20(24)21-16-6-7-17(21)12-19(23)11-16/h1-5,8-10,16-17,19,22-23H,6-7,11-12H2/t16-,17+,19+
• InChIKey: VKTXJPDBDJCCBB-DZFIZOCASA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-8-[3-(4-hydroxyphenyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-ol
• IUPAC传统名: (1R,3S,5S)-8-[3-(4-hydroxyphenyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-ol
• 别名: (3-endo)-8-[(4'-hydroxybiphenyl-3-yl)carbonyl]-8-azabicyclo[3.2.1]octan-3-ol

理论计算性质

JChem

• Acid pKa: 9.861692
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4582705
• LogD (pH = 7.4): 2.456801
• Log P: 2.4582894
• 摩尔折射率: 92.6526 cm^3
• 极化性: 36.764725 Å^3
• 极化表面积: 60.77 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: 2
• Log P: 1.36
• LOG S: -2.14
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 2