(3S,4S)-1-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 553759
• 分子式: C18H19N3O4
• 平均质量: 341.36116
• 单一同位素质量: 341.1375561
• SMILES: N1(C(=O)c2cc(=O)n(cc2)CC)C[C@H]([C@@H](C1)c1ncccc1)C(=O)O
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccn1
• InChI: InChI=1S/C18H19N3O4/c1-2-20-8-6-12(9-16(20)22)17(23)21-10-13(14(11-21)18(24)25)15-5-3-4-7-19-15/h3-9,13-14H,2,10-11H2,1H3,(H,24,25)/t13-,14-/m1/s1
• InChIKey: CBEFALWGXUGMLL-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(1-ethyl-2-oxo-1,2-dihydropyridine-4-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(1-ethyl-2-oxopyridine-4-carbonyl)-4-(pyridin-2-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(1-ethyl-2-oxo-1,2-dihydropyridin-4-yl)carbonyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7174582
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7219448
• LogD (pH = 7.4): -3.2822948
• Log P: -0.9474088
• 摩尔折射率: 90.8671 cm^3
• 极化性: 34.40885 Å^3
• 极化表面积: 90.81 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: 5
• 质子供体: 1
• Log P: -0.59
• LOG S: -1.2
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4