4-(1H-indol-3-yl)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one

• ChemBase编号: 217847
• 分子式: C22H30N2O
• 平均质量: 338.4864
• 单一同位素质量: 338.23581359
• SMILES: N1([C@H]2C[C@](C1)(CC(C2)(C)C)C)C(=O)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(N1C[C@]2(C[C@H]1CC(C2)(C)C)C)CCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H30N2O/c1-21(2)11-17-12-22(3,14-21)15-24(17)20(25)10-6-7-16-13-23-19-9-5-4-8-18(16)19/h4-5,8-9,13,17,23H,6-7,10-12,14-15H2,1-3H3/t17-,22-/m0/s1
• InChIKey: QPSXUQATDXZIHV-JTSKRJEESA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-indol-3-yl)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one
• IUPAC传统名: 4-(1H-indol-3-yl)-1-[(1R,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]butan-1-one

登记号

• PubChem SID: 164273757
• PubChem CID: 16407838

理论计算性质

• Acid pKa: 16.170927
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 4.450502
• LogD (pH = 7.4): 4.450512
• Log P: 4.450512
• 摩尔折射率: 101.8447 cm^3
• 极化性: 41.118423 Å^3
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds