1-methyl-4-{[7-(methylsulfanyl)-2-oxo-1,2-dihydroquinolin-3-yl]methyl}piperazine-2-carboxylic acid

• ChemBase编号: 559968
• 分子式: C17H21N3O3S
• 平均质量: 347.43194
• 单一同位素质量: 347.13036255
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN1CC(N(CC1)C)C(=O)O
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN(C(C1)C(=O)O)C
• InChI: InChI=1S/C17H21N3O3S/c1-19-5-6-20(10-15(19)17(22)23)9-12-7-11-3-4-13(24-2)8-14(11)18-16(12)21/h3-4,7-8,15H,5-6,9-10H2,1-2H3,(H,18,21)(H,22,23)
• InChIKey: KWWYWOPYNUJMEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-{[7-(methylsulfanyl)-2-oxo-1,2-dihydroquinolin-3-yl]methyl}piperazine-2-carboxylic acid
• IUPAC传统名: 1-methyl-4-{[7-(methylsulfanyl)-2-oxo-1H-quinolin-3-yl]methyl}piperazine-2-carboxylic acid
• 别名: 1-methyl-4-{[7-(methylthio)-2-oxo-1,2-dihydroquinolin-3-yl]methyl}piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.49934396
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.1440014
• LogD (pH = 7.4): -1.1563137
• Log P: -1.1432883
• 摩尔折射率: 97.7767 cm^3
• 极化性: 36.769733 Å^3
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -4.78
• 极化表面积: 76.64 Å^2
• 可自由旋转的化学键: 4