8-(1,3-dimethyl-1H-indole-2-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 432539
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(n(c2c(c1C)cccc2)C)C(=O)N1CCC2(C(CC(=O)N2C)C(=O)O)CC1
• Canonical SMILES: O=C(c1c(C)c2c(n1C)cccc2)N1CCC2(CC1)C(CC(=O)N2C)C(=O)O
• InChI: InChI=1S/C21H25N3O4/c1-13-14-6-4-5-7-16(14)22(2)18(13)19(26)24-10-8-21(9-11-24)15(20(27)28)12-17(25)23(21)3/h4-7,15H,8-12H2,1-3H3,(H,27,28)
• InChIKey: PIBOANVIPAYYEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1,3-dimethyl-1H-indole-2-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(1,3-dimethylindole-2-carbonyl)-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(1,3-dimethyl-1H-indol-2-yl)carbonyl]-1-methyl-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0618863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6399465
• LogD (pH = 7.4): -2.3122857
• Log P: 0.8102229
• 摩尔折射率: 104.4248 cm^3
• 极化性: 40.585247 Å^3
• 极化表面积: 82.85 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: 4
• 质子供体: 1
• Log P: 0.42
• LOG S: -2.35
• 极化表面积: 82.85 Å^2
• 可自由旋转的化学键: 2