(2S)-1-{[7-fluoro-2-(4-methylphenyl)quinolin-3-yl]methyl}pyrrolidine-2-carboxamide

• ChemBase编号: 448239
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: n1c(c(CN2[C@H](C(=O)N)CCC2)cc2c1cc(cc2)F)c1ccc(cc1)C
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1cc2ccc(cc2nc1c1ccc(cc1)C)F
• InChI: InChI=1S/C22H22FN3O/c1-14-4-6-15(7-5-14)21-17(13-26-10-2-3-20(26)22(24)27)11-16-8-9-18(23)12-19(16)25-21/h4-9,11-12,20H,2-3,10,13H2,1H3,(H2,24,27)/t20-/m0/s1
• InChIKey: FFXFNKMJIOLREU-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-{[7-fluoro-2-(4-methylphenyl)quinolin-3-yl]methyl}pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-1-{[7-fluoro-2-(4-methylphenyl)quinolin-3-yl]methyl}pyrrolidine-2-carboxamide
• 别名: 1-{[7-fluoro-2-(4-methylphenyl)-3-quinolinyl]methyl}-L-prolinamide

理论计算性质

JChem

• Acid pKa: 15.754289
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6294495
• LogD (pH = 7.4): 3.3876305
• Log P: 4.0502906
• 摩尔折射率: 103.7369 cm^3
• 极化性: 42.394 Å^3
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.17
• 极化表面积: 59.22 Å^2
• 可自由旋转的化学键: 4