3-[(3,3-difluoropyrrolidin-1-yl)methyl]-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one

• ChemBase编号: 493580
• 分子式: C17H18F2N2O
• 平均质量: 304.3344264
• 单一同位素质量: 304.13871965
• SMILES: c1(c(=O)[nH]c2c(c1)cc1c(c2)CCC1)CN1CC(CC1)(F)F
• Canonical SMILES: O=c1[nH]c2cc3CCCc3cc2cc1CN1CCC(C1)(F)F
• InChI: InChI=1S/C17H18F2N2O/c18-17(19)4-5-21(10-17)9-14-7-13-6-11-2-1-3-12(11)8-15(13)20-16(14)22/h6-8H,1-5,9-10H2,(H,20,22)
• InChIKey: DSTYVQGOORAABS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3,3-difluoropyrrolidin-1-yl)methyl]-1H,2H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• IUPAC传统名: 3-[(3,3-difluoropyrrolidin-1-yl)methyl]-1H,6H,7H,8H-cyclopenta[g]quinolin-2-one
• 别名: 3-[(3,3-difluoropyrrolidin-1-yl)methyl]-1,6,7,8-tetrahydro-2H-cyclopenta[g]quinolin-2-one

理论计算性质

JChem

• Acid pKa: 13.8254795
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.941331
• LogD (pH = 7.4): 3.2226965
• Log P: 3.2277746
• 摩尔折射率: 83.1698 cm^3
• 极化性: 30.222013 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.31
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 2