N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(4-methylphenyl)quinoline-4-carboxamide

• ChemBase编号: 853785
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: c1(cc(nc2c1cccc2)c1ccc(cc1)C)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1cc(nc2c1cccc2)c1ccc(cc1)C
• InChI: InChI=1S/C22H22FN3O/c1-14-6-8-15(9-7-14)21-11-19(18-4-2-3-5-20(18)26-21)22(27)25-13-17-10-16(23)12-24-17/h2-9,11,16-17,24H,10,12-13H2,1H3,(H,25,27)/t16-,17-/m0/s1
• InChIKey: ISHAWQJKTWITCL-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(4-methylphenyl)quinoline-4-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl}-2-(4-methylphenyl)quinoline-4-carboxamide
• 别名: N-{[(2S,4S)-4-fluoro-2-pyrrolidinyl]methyl}-2-(4-methylphenyl)-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.260602
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.592716
• LogD (pH = 7.4): 2.1127138
• Log P: 3.5962691
• 摩尔折射率: 103.3212 cm^3
• 极化性: 42.20945 Å^3
• 极化表面积: 54.02 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: 2
• Log P: 3.11
• LOG S: -4.51
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4