7-fluoro-4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methylquinoline

• ChemBase编号: 442082
• 分子式: C21H18F2N2O
• 平均质量: 352.3772264
• 单一同位素质量: 352.13871965
• SMILES: C(=O)(N1C(c2ccc(cc2)F)CCC1)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: Fc1ccc(cc1)C1CCCN1C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C21H18F2N2O/c1-13-11-18(17-9-8-16(23)12-19(17)24-13)21(26)25-10-2-3-20(25)14-4-6-15(22)7-5-14/h4-9,11-12,20H,2-3,10H2,1H3
• InChIKey: CNIWEIXTIGTEBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methylquinoline
• IUPAC传统名: 7-fluoro-4-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-2-methylquinoline
• 别名: 7-fluoro-4-{[2-(4-fluorophenyl)-1-pyrrolidinyl]carbonyl}-2-methylquinoline

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.0345955
• LogD (pH = 7.4): 4.035691
• Log P: 4.0357046
• 摩尔折射率: 95.6992 cm^3
• 极化性: 37.07256 Å^3
• 极化表面积: 33.2 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: 0
• Log P: 3.23
• LOG S: -4.53
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 2