(3S,4R)-1-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid

• ChemBase编号: 585239
• 分子式: C17H15ClN2O4
• 平均质量: 346.765
• 单一同位素质量: 346.07203465
• SMILES: N1(C(=O)c2cc(c(=O)[nH]c2)Cl)C[C@H]([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1C[C@H]([C@@H](C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C17H15ClN2O4/c18-14-6-11(7-19-15(14)21)16(22)20-8-12(13(9-20)17(23)24)10-4-2-1-3-5-10/h1-7,12-13H,8-9H2,(H,19,21)(H,23,24)/t12-,13+/m0/s1
• InChIKey: PABKJISCKIBVNF-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-4-phenylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-[(5-chloro-6-oxo-1,6-dihydropyridin-3-yl)carbonyl]-4-phenylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.2292967
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2547395
• LogD (pH = 7.4): -1.9824619
• Log P: 1.0363371
• 摩尔折射率: 88.6449 cm^3
• 极化性: 33.50295 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.21
• LOG S: -3.22
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 3