(3S,4R)-4-(2-methoxyphenyl)-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 557962
• 分子式: C18H18N2O5
• 平均质量: 342.34592
• 单一同位素质量: 342.12157169
• SMILES: N1(C(=O)c2c[nH]c(=O)cc2)C[C@H]([C@@H](C1)c1c(OC)cccc1)C(=O)O
• Canonical SMILES: COc1ccccc1[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C18H18N2O5/c1-25-15-5-3-2-4-12(15)13-9-20(10-14(13)18(23)24)17(22)11-6-7-16(21)19-8-11/h2-8,13-14H,9-10H2,1H3,(H,19,21)(H,23,24)/t13-,14+/m0/s1
• InChIKey: VOAAKDCMJSQREF-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-4-(2-methoxyphenyl)-1-(6-oxo-1,6-dihydropyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-4-(2-methoxyphenyl)-1-(6-oxo-1H-pyridine-3-carbonyl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-4-(2-methoxyphenyl)-1-[(6-oxo-1,6-dihydropyridin-3-yl)carbonyl]pyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.074241
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2204878
• LogD (pH = 7.4): -2.897333
• Log P: 0.21788026
• 摩尔折射率: 90.3168 cm^3
• 极化性: 34.152412 Å^3
• 极化表面积: 95.94 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: 2
• Log P: -0.07
• LOG S: -2.95
• 极化表面积: 99.7 Å^2
• 可自由旋转的化学键: 4