1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one

• ChemBase编号: 658523
• 分子式: C22H30N2O3
• 平均质量: 370.4852
• 单一同位素质量: 370.22564283
• SMILES: c1(c([nH]c2c1c(ccc2C)C)C)CC(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: O=C(N1CCC2(CC1)OCCCC2O)Cc1c(C)[nH]c2c1c(C)ccc2C
• InChI: InChI=1S/C22H30N2O3/c1-14-6-7-15(2)21-20(14)17(16(3)23-21)13-19(26)24-10-8-22(9-11-24)18(25)5-4-12-27-22/h6-7,18,23,25H,4-5,8-13H2,1-3H3
• InChIKey: HWHXDIULFHAXQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-(2,4,7-trimethyl-1H-indol-3-yl)ethan-1-one
• IUPAC传统名: 1-{5-hydroxy-1-oxa-9-azaspiro[5.5]undecan-9-yl}-2-(2,4,7-trimethyl-1H-indol-3-yl)ethanone
• 别名: 9-[(2,4,7-trimethyl-1H-indol-3-yl)acetyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• Acid pKa: 13.9857855
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2369869
• LogD (pH = 7.4): 2.2369869
• Log P: 2.236987
• 摩尔折射率: 107.1684 cm^3
• 极化性: 42.138203 Å^3
• 极化表面积: 65.56 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: 3
• 质子供体: 2
• Log P: 2.92
• LOG S: -4.39
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 2