(2S)-2-[(2-oxo-6-phenyl-1,2-dihydropyridin-3-yl)formamido]-3-phenylpropanamide

• ChemBase编号: 435969
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1(c(=O)[nH]c(cc1)c1ccccc1)C(=O)N[C@H](C(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)[C@@H](NC(=O)c1ccc([nH]c1=O)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C21H19N3O3/c22-19(25)18(13-14-7-3-1-4-8-14)24-21(27)16-11-12-17(23-20(16)26)15-9-5-2-6-10-15/h1-12,18H,13H2,(H2,22,25)(H,23,26)(H,24,27)/t18-/m0/s1
• InChIKey: NJHRRUSNCXVYDG-SFHVURJKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2-oxo-6-phenyl-1,2-dihydropyridin-3-yl)formamido]-3-phenylpropanamide
• IUPAC传统名: (2S)-2-[(2-oxo-6-phenyl-1H-pyridin-3-yl)formamido]-3-phenylpropanamide
• 别名: N-[(2-oxo-6-phenyl-1,2-dihydro-3-pyridinyl)carbonyl]-L-phenylalaninamide

理论计算性质

JChem

• Acid pKa: 10.107666
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2148647
• LogD (pH = 7.4): 1.2141209
• Log P: 1.2148743
• 摩尔折射率: 103.5413 cm^3
• 极化性: 38.978977 Å^3
• 极化表面积: 101.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.23
• LOG S: -2.88
• 极化表面积: 105.05 Å^2
• 可自由旋转的化学键: 6