5-methyl-3-({8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1H-indole-2-carboxylic acid

• ChemBase编号: 381478
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN1CC2C(=O)N(CCN2CC1)C
• Canonical SMILES: Cc1ccc2c(c1)c(CN1CCN3C(C1)C(=O)N(CC3)C)c([nH]2)C(=O)O
• InChI: InChI=1S/C19H24N4O3/c1-12-3-4-15-13(9-12)14(17(20-15)19(25)26)10-22-6-8-23-7-5-21(2)18(24)16(23)11-22/h3-4,9,16,20H,5-8,10-11H2,1-2H3,(H,25,26)
• InChIKey: AOXZVQIBUWFEDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-({8-methyl-9-oxo-octahydro-1H-pyrazino[1,2-a]piperazin-2-yl}methyl)-1H-indole-2-carboxylic acid
• IUPAC传统名: 5-methyl-3-({8-methyl-9-oxo-hexahydropyrazino[1,2-a]piperazin-2-yl}methyl)-1H-indole-2-carboxylic acid
• 别名: 5-methyl-3-[(8-methyl-9-oxooctahydro-2H-pyrazino[1,2-a]pyrazin-2-yl)methyl]-1H-indole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6564398
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6047065
• LogD (pH = 7.4): -1.7903346
• Log P: -1.6082162
• 摩尔折射率: 99.3887 cm^3
• 极化性: 39.00252 Å^3
• 极化表面积: 79.88 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: 2
• Log P: 0.47
• LOG S: -2.2
• 极化表面积: 79.88 Å^2
• 可自由旋转的化学键: 3