7-[(3,3-difluoropyrrolidin-1-yl)methyl]-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one

• ChemBase编号: 832208
• 分子式: C15H14F2N2O3
• 平均质量: 308.2800664
• 单一同位素质量: 308.09724876
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)OCO1)CN1CC(CC1)(F)F
• Canonical SMILES: O=c1[nH]c2cc3OCOc3cc2cc1CN1CCC(C1)(F)F
• InChI: InChI=1S/C15H14F2N2O3/c16-15(17)1-2-19(7-15)6-10-3-9-4-12-13(22-8-21-12)5-11(9)18-14(10)20/h3-5H,1-2,6-8H2,(H,18,20)
• InChIKey: SMNYMOKZKXBSLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[(3,3-difluoropyrrolidin-1-yl)methyl]-2H,5H,6H-[1,3]dioxolo[4,5-g]quinolin-6-one
• IUPAC传统名: 7-[(3,3-difluoropyrrolidin-1-yl)methyl]-2H,5H-[1,3]dioxolo[4,5-g]quinolin-6-one
• 别名: 7-[(3,3-difluoropyrrolidin-1-yl)methyl][1,3]dioxolo[4,5-g]quinolin-6(5H)-one

理论计算性质

JChem

• Acid pKa: 13.570081
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6471026
• LogD (pH = 7.4): 1.8402101
• Log P: 1.8433225
• 摩尔折射率: 76.0555 cm^3
• 极化性: 28.177044 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.48
• LOG S: -2.71
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 2