1-methyl-4-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carbonyl)piperazine-2-carboxylic acid

• ChemBase编号: 700264
• 分子式: C16H21N3O4
• 平均质量: 319.35564
• 单一同位素质量: 319.15320617
• SMILES: c1(c2c([nH]c1C)CCCC2=O)C(=O)N1CC(N(CC1)C)C(=O)O
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1c(C)[nH]c2c1C(=O)CCC2
• InChI: InChI=1S/C16H21N3O4/c1-9-13(14-10(17-9)4-3-5-12(14)20)15(21)19-7-6-18(2)11(8-19)16(22)23/h11,17H,3-8H2,1-2H3,(H,22,23)
• InChIKey: KCXHEXWXWMTAKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indole-3-carbonyl)piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-(2-methyl-4-oxo-1,5,6,7-tetrahydroindole-3-carbonyl)piperazine-2-carboxylic acid
• 别名: 1-methyl-4-[(2-methyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-3-yl)carbonyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.1725056
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3809352
• LogD (pH = 7.4): -2.9516563
• Log P: -2.3596504
• 摩尔折射率: 85.0185 cm^3
• 极化性: 31.770452 Å^3
• 极化表面积: 93.71 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: 5
• 质子供体: 2
• Log P: -1.1
• LOG S: -3.97
• 极化表面积: 93.71 Å^2
• 可自由旋转的化学键: 2