8-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 534960
• 分子式: C20H23N3O5
• 平均质量: 385.41372
• 单一同位素质量: 385.16377085
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)C(=O)N1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)C(=O)N1CCC2(CC1)NC(=O)CC2C(=O)O
• InChI: InChI=1S/C20H23N3O5/c1-11-13-9-12(28-2)3-4-15(13)21-17(11)18(25)23-7-5-20(6-8-23)14(19(26)27)10-16(24)22-20/h3-4,9,14,21H,5-8,10H2,1-2H3,(H,22,24)(H,26,27)
• InChIKey: RIJTZGKRIPZAHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 8-(5-methoxy-3-methyl-1H-indole-2-carbonyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 8-[(5-methoxy-3-methyl-1H-indol-2-yl)carbonyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.106204
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.202627
• LogD (pH = 7.4): -2.8898315
• Log P: 0.20519952
• 摩尔折射率: 101.0946 cm^3
• 极化性: 39.52707 Å^3
• 极化表面积: 111.73 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: 5
• 质子供体: 3
• Log P: -1.12
• LOG S: -2.36
• 极化表面积: 111.73 Å^2
• 可自由旋转的化学键: 3