4-{3-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 504354
• 分子式: C19H27NO2
• 平均质量: 301.42318
• 单一同位素质量: 301.20417911
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)[C@@H]2C[C@H](C1)CCC2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H]1CCC2)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H27NO2/c1-19(2,22)10-9-14-5-3-7-16(11-14)18(21)20-13-15-6-4-8-17(20)12-15/h3,5,7,11,15,17,22H,4,6,8-10,12-13H2,1-2H3/t15-,17+/m1/s1
• InChIKey: WTBKDLPBCYSYJY-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{3-[(1R,5S)-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-{3-[(1R*,5S*)-6-azabicyclo[3.2.1]oct-6-ylcarbonyl]phenyl}-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1804116
• LogD (pH = 7.4): 3.1804118
• Log P: 3.1804118
• 摩尔折射率: 89.3119 cm^3
• 极化性: 34.341667 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.21
• LOG S: -3.29
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4