N-methyl-N-(1-{[7-(methylsulfanyl)-2-oxo-1,2-dihydroquinolin-3-yl]methyl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 594920
• 分子式: C18H23N3O2S
• 平均质量: 345.45912
• 单一同位素质量: 345.15109799
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN1CC(N(C(=O)C)C)CC1
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCC(C1)N(C(=O)C)C
• InChI: InChI=1S/C18H23N3O2S/c1-12(22)20(2)15-6-7-21(11-15)10-14-8-13-4-5-16(24-3)9-17(13)19-18(14)23/h4-5,8-9,15H,6-7,10-11H2,1-3H3,(H,19,23)
• InChIKey: DMEWIEMJPXPFEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.36126
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2489654
• LogD (pH = 7.4): 0.5178011
• Log P: 1.2426261
• 摩尔折射率: 100.7536 cm^3
• 极化性: 37.77246 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.93
• 极化表面积: 56.41 Å^2
• 可自由旋转的化学键: 4