2-oxo-8-(3,4,7-trimethyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid

• ChemBase编号: 472195
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: c1(c(c2c([nH]1)c(ccc2C)C)C)C(=O)N1CCC2(C(C(=O)O)CC(=O)N2)CC1
• Canonical SMILES: O=C1CC(C2(N1)CCN(CC2)C(=O)c1[nH]c2c(c1C)c(C)ccc2C)C(=O)O
• InChI: InChI=1S/C21H25N3O4/c1-11-4-5-12(2)17-16(11)13(3)18(22-17)19(26)24-8-6-21(7-9-24)14(20(27)28)10-15(25)23-21/h4-5,14,22H,6-10H2,1-3H3,(H,23,25)(H,27,28)
• InChIKey: MCJWZYVEIROXKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-8-(3,4,7-trimethyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• IUPAC传统名: 2-oxo-8-(3,4,7-trimethyl-1H-indole-2-carbonyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
• 别名: 2-oxo-8-[(3,4,7-trimethyl-1H-indol-2-yl)carbonyl]-1,8-diazaspiro[4.5]decane-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.118558
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.0063340804
• LogD (pH = 7.4): -1.6974704
• Log P: 1.3897135
• 摩尔折射率: 104.7138 cm^3
• 极化性: 40.511906 Å^3
• 极化表面积: 102.5 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: 3
• Log P: -0.12
• LOG S: -3.2
• 极化表面积: 102.5 Å^2
• 可自由旋转的化学键: 2