(2S)-5-oxo-N-[(2-phenoxypyridin-3-yl)methyl]pyrrolidine-2-carboxamide

• ChemBase编号: 487825
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: N1C(=O)CC[C@H]1C(=O)NCc1c(Oc2ccccc2)nccc1
• Canonical SMILES: O=C([C@@H]1CCC(=O)N1)NCc1cccnc1Oc1ccccc1
• InChI: InChI=1S/C17H17N3O3/c21-15-9-8-14(20-15)16(22)19-11-12-5-4-10-18-17(12)23-13-6-2-1-3-7-13/h1-7,10,14H,8-9,11H2,(H,19,22)(H,20,21)/t14-/m0/s1
• InChIKey: QNKHVBSUOBOIJE-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5-oxo-N-[(2-phenoxypyridin-3-yl)methyl]pyrrolidine-2-carboxamide
• IUPAC传统名: (2S)-5-oxo-N-[(2-phenoxypyridin-3-yl)methyl]pyrrolidine-2-carboxamide
• 别名: 5-oxo-N-[(2-phenoxy-3-pyridinyl)methyl]-L-prolinamide

理论计算性质

JChem

• Acid pKa: 10.759638
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1285414
• LogD (pH = 7.4): 1.1284403
• Log P: 1.1286092
• 摩尔折射率: 83.8167 cm^3
• 极化性: 32.507393 Å^3
• 极化表面积: 80.32 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: 0.79
• LOG S: -2.04
• 极化表面积: 80.32 Å^2
• 可自由旋转的化学键: 5