9-(3,5,7-trimethyl-1H-indole-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol

• ChemBase编号: 444271
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)N1CCC2(CC1)OCCCC2O
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)N1CCC2(CC1)OCCCC2O
• InChI: InChI=1S/C21H28N2O3/c1-13-11-14(2)18-16(12-13)15(3)19(22-18)20(25)23-8-6-21(7-9-23)17(24)5-4-10-26-21/h11-12,17,22,24H,4-10H2,1-3H3
• InChIKey: UUIAHMUNCJGSDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3,5,7-trimethyl-1H-indole-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• IUPAC传统名: 9-(3,5,7-trimethyl-1H-indole-2-carbonyl)-1-oxa-9-azaspiro[5.5]undecan-5-ol
• 别名: 9-[(3,5,7-trimethyl-1H-indol-2-yl)carbonyl]-1-oxa-9-azaspiro[5.5]undecan-5-ol

理论计算性质

JChem

• 极化性: 40.0885 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
• Acid pKa: 13.71911
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4906828
• LogD (pH = 7.4): 2.4906826
• Log P: 2.4906828
• 摩尔折射率: 102.886 cm^3

Provided by Chembridge

• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.12