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

• ChemBase编号: 525465
• 分子式: C21H20FN3O
• 平均质量: 349.4014032
• 单一同位素质量: 349.1590405
• SMILES: c1(cc(nc2c1cccc2)c1ccccc1)C(=O)NC[C@H]1NC[C@H](C1)F
• Canonical SMILES: F[C@@H]1CN[C@@H](C1)CNC(=O)c1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C21H20FN3O/c22-15-10-16(23-12-15)13-24-21(26)18-11-20(14-6-2-1-3-7-14)25-19-9-5-4-8-17(18)19/h1-9,11,15-16,23H,10,12-13H2,(H,24,26)/t15-,16-/m0/s1
• InChIKey: QDXMBZLARLKIGK-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.2572775
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.07932876
• LogD (pH = 7.4): 1.5992929
• Log P: 3.0828478
• 摩尔折射率: 98.28 cm^3
• 极化性: 40.444595 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: 2.65
• LOG S: -4.01
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 4