1-(7-fluoro-2-methylquinoline-4-carbonyl)pyrrolidin-3-ol

• ChemBase编号: 543448
• 分子式: C15H15FN2O2
• 平均质量: 274.2902032
• 单一同位素质量: 274.11175595
• SMILES: C(=O)(N1CC(CC1)O)c1c2c(nc(c1)C)cc(cc2)F
• Canonical SMILES: OC1CCN(C1)C(=O)c1cc(C)nc2c1ccc(c2)F
• InChI: InChI=1S/C15H15FN2O2/c1-9-6-13(15(20)18-5-4-11(19)8-18)12-3-2-10(16)7-14(12)17-9/h2-3,6-7,11,19H,4-5,8H2,1H3
• InChIKey: JIKWNONTBDGMCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(7-fluoro-2-methylquinoline-4-carbonyl)pyrrolidin-3-ol
• IUPAC传统名: 1-(7-fluoro-2-methylquinoline-4-carbonyl)pyrrolidin-3-ol
• 别名: 1-[(7-fluoro-2-methyl-4-quinolinyl)carbonyl]-3-pyrrolidinol

理论计算性质

JChem

• Acid pKa: 14.8268795
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.95992655
• LogD (pH = 7.4): 0.9610505
• Log P: 0.9610649
• 摩尔折射率: 72.5179 cm^3
• 极化性: 28.459692 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.54
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 1