5-[(3S,4S)-3-carboxy-4-propylpyrrolidine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylic acid

• ChemBase编号: 468018
• 分子式: C18H24N2O6
• 平均质量: 364.39296
• 单一同位素质量: 364.1634365
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)O)C(=O)N1C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cn(cc(c1=O)C(=O)O)C(C)C
• InChI: InChI=1S/C18H24N2O6/c1-4-5-11-6-20(7-12(11)17(23)24)16(22)13-8-19(10(2)3)9-14(15(13)21)18(25)26/h8-12H,4-7H2,1-3H3,(H,23,24)(H,25,26)/t11-,12-/m1/s1
• InChIKey: SHZDRPZGBMMCEI-VXGBXAGGSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3S,4S)-3-carboxy-4-propylpyrrolidine-1-carbonyl]-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxylic acid
• IUPAC传统名: 5-[(3S,4S)-3-carboxy-4-propylpyrrolidine-1-carbonyl]-1-isopropyl-4-oxopyridine-3-carboxylic acid
• 别名: 5-{[(3S*,4S*)-3-carboxy-4-propylpyrrolidin-1-yl]carbonyl}-1-isopropyl-4-oxo-1,4-dihydropyridine-3-carboxylic acid

理论计算性质

Provided by Chembridge

• LOG S: -3.47
• 极化表面积: 116.91 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 2
• Log P: 0.35

JChem

• 摩尔折射率: 93.1432 cm^3
• 极化性: 35.517155 Å^3
• 极化表面积: 115.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 3.5835836
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.848705
• LogD (pH = 7.4): -5.069659
• Log P: 1.2836379