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

• ChemBase编号: 647016
• 分子式: C20H26N2O3
• 平均质量: 342.43204
• 单一同位素质量: 342.1943427
• SMILES: c12c(c([nH]c1ccc(C(=O)N1CCC3(CC1)OCCCC3O)c2)C)C
• Canonical SMILES: OC1CCCOC21CCN(CC2)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C20H26N2O3/c1-13-14(2)21-17-6-5-15(12-16(13)17)19(24)22-9-7-20(8-10-22)18(23)4-3-11-25-20/h5-6,12,18,21,23H,3-4,7-11H2,1-2H3
• InChIKey: QNHNOPHTCIWKHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.985928
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7434001
• LogD (pH = 7.4): 1.7434002
• Log P: 1.7434003
• 摩尔折射率: 98.0758 cm^3
• 极化性: 38.315037 Å^3
• 极化表面积: 65.56 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: 2
• Log P: 1.46
• LOG S: -2.94
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 1