3-[(3,3-difluoropyrrolidin-1-yl)methyl]-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one

• ChemBase编号: 325681
• 分子式: C15H16F2N2OS
• 平均质量: 310.3621464
• 单一同位素质量: 310.09514058
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)SC)CN1CC(CC1)(F)F
• Canonical SMILES: CSc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCC(C1)(F)F
• InChI: InChI=1S/C15H16F2N2OS/c1-21-12-3-2-10-6-11(14(20)18-13(10)7-12)8-19-5-4-15(16,17)9-19/h2-3,6-7H,4-5,8-9H2,1H3,(H,18,20)
• InChIKey: ZCBFJOHUWAPFMQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,3-difluoropyrrolidin-1-yl)methyl]-7-(methylsulfanyl)-1,2-dihydroquinolin-2-one
• IUPAC传统名: 3-[(3,3-difluoropyrrolidin-1-yl)methyl]-7-(methylsulfanyl)-1H-quinolin-2-one
• 别名: 3-[(3,3-difluoropyrrolidin-1-yl)methyl]-7-(methylthio)quinolin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 13.361234
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.602867
• LogD (pH = 7.4): 2.8441708
• Log P: 2.8483062
• 摩尔折射率: 83.0475 cm^3
• 极化性: 30.47355 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.84
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 3