8-(2,3-dimethyl-1H-indole-5-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 384361
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12c(c([nH]c1ccc(C(=O)N1CCC3(CN(C(C(=O)O)C3)C)CC1)c2)C)C
• Canonical SMILES: CN1CC2(CC1C(=O)O)CCN(CC2)C(=O)c1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C21H27N3O3/c1-13-14(2)22-17-5-4-15(10-16(13)17)19(25)24-8-6-21(7-9-24)11-18(20(26)27)23(3)12-21/h4-5,10,18,22H,6-9,11-12H2,1-3H3,(H,26,27)
• InChIKey: OHAZJCKGTSIOTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,3-dimethyl-1H-indole-5-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-(2,3-dimethyl-1H-indole-5-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-[(2,3-dimethyl-1H-indol-5-yl)carbonyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.2703689
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.5659177
• LogD (pH = 7.4): -0.5667464
• Log P: -0.5659266
• 摩尔折射率: 104.9727 cm^3
• 极化性: 40.881897 Å^3
• 极化表面积: 76.64 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: 2
• Log P: 1.14
• LOG S: -4.94
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 2