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

• ChemBase编号: 476162
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N1CCC2(CN(C(C(=O)O)C2)C)CC1
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N1CCC2(CC1)CN(C(C2)C(=O)O)C
• InChI: InChI=1S/C21H27N3O3/c1-3-14-15-6-4-5-7-16(15)22-18(14)19(25)24-10-8-21(9-11-24)12-17(20(26)27)23(2)13-21/h4-7,17,22H,3,8-13H2,1-2H3,(H,26,27)
• InChIKey: AAFQOAOQPSDQCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.3278612
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.40088683
• LogD (pH = 7.4): -0.40171292
• Log P: -0.4008937
• 摩尔折射率: 104.3015 cm^3
• 极化性: 40.96863 Å^3
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.84
• LOG S: -4.68
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 3