(1R,5S,8S)-3-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-ol

• ChemBase编号: 583588
• 分子式: C17H21ClN2O
• 平均质量: 304.81444
• 单一同位素质量: 304.13424098
• SMILES: c1([nH]c2c(c1C)cccc2Cl)CN1C[C@@H]2[C@@H]([C@H](C1)CC2)O
• Canonical SMILES: O[C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1[nH]c2c(c1C)cccc2Cl
• InChI: InChI=1S/C17H21ClN2O/c1-10-13-3-2-4-14(18)16(13)19-15(10)9-20-7-11-5-6-12(8-20)17(11)21/h2-4,11-12,17,19,21H,5-9H2,1H3/t11-,12+,17+
• InChIKey: CPAIQSRDVKBRCU-PBKGOJFUSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-3-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
• IUPAC传统名: (1R,5S,8S)-3-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
• 别名: (8-syn)-3-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-3-azabicyclo[3.2.1]octan-8-ol

理论计算性质

JChem

• Acid pKa: 14.579416
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.2898531
• LogD (pH = 7.4): 2.062555
• Log P: 2.8638525
• 摩尔折射率: 86.1656 cm^3
• 极化性: 34.600845 Å^3
• 极化表面积: 39.26 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: 2
• 质子供体: 2
• Log P: 2.82
• LOG S: -2.82
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 2