4-{4-[(1S,5S)-3-azabicyclo[3.3.1]nonane-3-carbonyl]phenyl}-2-methylbutan-2-ol

• ChemBase编号: 346921
• 分子式: C20H29NO2
• 平均质量: 315.44976
• 单一同位素质量: 315.21982917
• SMILES: N1(C(=O)c2ccc(cc2)CCC(O)(C)C)C[C@@H]2C[C@@H](C1)CCC2
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1C[C@H]2CCC[C@H](C1)C2
• InChI: InChI=1S/C20H29NO2/c1-20(2,23)11-10-15-6-8-18(9-7-15)19(22)21-13-16-4-3-5-17(12-16)14-21/h6-9,16-17,23H,3-5,10-14H2,1-2H3
• InChIKey: AHVBUHWOXWIMDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(1S,5S)-3-azabicyclo[3.3.1]nonane-3-carbonyl]phenyl}-2-methylbutan-2-ol
• IUPAC传统名: 4-{4-[(1S,5S)-3-azabicyclo[3.3.1]nonane-3-carbonyl]phenyl}-2-methylbutan-2-ol
• 别名: 4-{4-[(1R*,5S*)-3-azabicyclo[3.3.1]non-3-ylcarbonyl]phenyl}-2-methyl-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.4954243
• LogD (pH = 7.4): 3.4954245
• Log P: 3.4954245
• 摩尔折射率: 94.0427 cm^3
• 极化性: 36.184708 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: 2.78
• LOG S: -3.88
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4