7-(methylsulfanyl)-3-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one

• ChemBase编号: 532159
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN1CCC(N2CCCC2)CC1
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C20H27N3OS/c1-25-18-5-4-15-12-16(20(24)21-19(15)13-18)14-22-10-6-17(7-11-22)23-8-2-3-9-23/h4-5,12-13,17H,2-3,6-11,14H2,1H3,(H,21,24)
• InChIKey: CXEBMLACWUKTJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(methylsulfanyl)-3-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1,2-dihydroquinolin-2-one
• IUPAC传统名: 7-(methylsulfanyl)-3-{[4-(pyrrolidin-1-yl)piperidin-1-yl]methyl}-1H-quinolin-2-one
• 别名: 7-(methylthio)-3-[(4-pyrrolidin-1-ylpiperidin-1-yl)methyl]quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.361863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.2313702
• LogD (pH = 7.4): -0.5467577
• Log P: 2.481489
• 摩尔折射率: 108.8888 cm^3
• 极化性: 41.05655 Å^3
• 极化表面积: 35.58 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: 3.28
• LOG S: -4.61
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 4