(2S)-1-(6-fluoro-2-methylquinoline-4-carbonyl)pyrrolidine-2-carboxamide

• ChemBase编号: 498042
• 分子式: C16H16FN3O2
• 平均质量: 301.3155432
• 单一同位素质量: 301.12265499
• SMILES: C(=O)(N1[C@H](C(=O)N)CCC1)c1c2c(nc(c1)C)ccc(c2)F
• Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)c1cc(C)nc2c1cc(F)cc2
• InChI: InChI=1S/C16H16FN3O2/c1-9-7-12(11-8-10(17)4-5-13(11)19-9)16(22)20-6-2-3-14(20)15(18)21/h4-5,7-8,14H,2-3,6H2,1H3,(H2,18,21)/t14-/m0/s1
• InChIKey: FBLXZCDAJDFSFA-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-(6-fluoro-2-methylquinoline-4-carbonyl)pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-(6-fluoro-2-methylquinoline-4-carbonyl)pyrrolidine-2-carboxamide
• 别名: (2S)-1-[(6-fluoro-2-methylquinolin-4-yl)carbonyl]pyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.02449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99127203
• LogD (pH = 7.4): 0.99175334
• Log P: 0.9917595
• 摩尔折射率: 78.8521 cm^3
• 极化性: 30.90038 Å^3
• 极化表面积: 76.29 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: 3
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.5
• 极化表面积: 76.29 Å^2
• 可自由旋转的化学键: 2