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

• ChemBase编号: 563179
• 分子式: C14H15ClN2O4
• 平均质量: 310.7329
• 单一同位素质量: 310.07203465
• SMILES: N1(C(=O)c2cc(c(=O)[nH]c2)Cl)C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C14H15ClN2O4/c15-11-3-8(4-16-12(11)18)13(19)17-5-9(7-1-2-7)10(6-17)14(20)21/h3-4,7,9-10H,1-2,5-6H2,(H,16,18)(H,20,21)/t9-,10+/m0/s1
• InChIKey: PBULXVWCHMXKDV-VHSXEESVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(5-chloro-6-oxo-1,6-dihydropyridine-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-4-cyclopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(5-chloro-6-oxo-1,6-dihydro-3-pyridinyl)carbonyl]-4-cyclopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1481504
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.197565
• LogD (pH = 7.4): -2.9031558
• Log P: 0.17039506
• 摩尔折射率: 75.8973 cm^3
• 极化性: 28.785812 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: -0.83
• LOG S: -2.07
• 极化表面积: 90.47 Å^2
• 可自由旋转的化学键: 3