9-(1,3-dimethyl-1H-indole-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 427192
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c1(n(c2c(c1C)cccc2)C)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(c1c(C)c2c(n1C)cccc2)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C20H26N2O3/c1-14-15-6-3-4-7-16(15)21(2)18(14)19(24)22-11-9-20(10-12-22)17(23)8-5-13-25-20/h3-4,6-7,17,23H,5,8-13H2,1-2H3
• InChIKey: HDZYCZORJRQZCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(1,3-dimethyl-1H-indole-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(1,3-dimethylindole-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(1,3-dimethyl-1H-indol-2-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.986241
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.687516
• LogD (pH = 7.4): 1.6875161
• Log P: 1.6875161
• 摩尔折射率: 97.7003 cm^3
• 极化性: 38.321495 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.58
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 1