N-{[(2S,4S)-4-fluoro-1-[(phenylcarbamoyl)carbonyl]pyrrolidin-2-yl]methyl}pyridine-4-carboxamide

• ChemBase编号: 489857
• 分子式: C19H19FN4O3
• 平均质量: 370.3775632
• 单一同位素质量: 370.14411871
• SMILES: N1(C(=O)C(=O)Nc2ccccc2)[C@@H](C[C@@H](C1)F)CNC(=O)c1ccncc1
• Canonical SMILES: F[C@H]1C[C@H](N(C1)C(=O)C(=O)Nc1ccccc1)CNC(=O)c1ccncc1
• InChI: InChI=1S/C19H19FN4O3/c20-14-10-16(11-22-17(25)13-6-8-21-9-7-13)24(12-14)19(27)18(26)23-15-4-2-1-3-5-15/h1-9,14,16H,10-12H2,(H,22,25)(H,23,26)/t14-,16-/m0/s1
• InChIKey: UJROLUNFBMFUCZ-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: N-{[(2S,4S)-4-fluoro-1-[(phenylcarbamoyl)carbonyl]pyrrolidin-2-yl]methyl}pyridine-4-carboxamide
• IUPAC传统名: N-{[(2S,4S)-4-fluoro-1-[(phenylcarbamoyl)carbonyl]pyrrolidin-2-yl]methyl}pyridine-4-carboxamide
• 别名: N-({(2S,4S)-1-[anilino(oxo)acetyl]-4-fluoropyrrolidin-2-yl}methyl)isonicotinamide

理论计算性质

JChem

• Acid pKa: 11.26096
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6751356
• LogD (pH = 7.4): 0.6781867
• Log P: 0.67828333
• 摩尔折射率: 97.0757 cm^3
• 极化性: 36.201084 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.26
• LOG S: -2.99
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 5