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

• ChemBase编号: 557058
• 分子式: C19H20N2O4
• 平均质量: 340.3731
• 单一同位素质量: 340.14230713
• SMILES: N1(C(=O)c2cn(c(=O)cc2)C)C[C@H]([C@@H](C1)c1c(C)cccc1)C(=O)O
• Canonical SMILES: O=C(c1ccc(=O)n(c1)C)N1C[C@H]([C@@H](C1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C19H20N2O4/c1-12-5-3-4-6-14(12)15-10-21(11-16(15)19(24)25)18(23)13-7-8-17(22)20(2)9-13/h3-9,15-16H,10-11H2,1-2H3,(H,24,25)/t15-,16+/m0/s1
• InChIKey: SPNWPACCRTYHOS-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.3661017
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.050307877
• LogD (pH = 7.4): -1.8012606
• Log P: 1.112649
• 摩尔折射率: 93.7915 cm^3
• 极化性: 35.203686 Å^3
• 极化表面积: 77.92 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: 1
• Log P: 0.83
• LOG S: -2.39
• 极化表面积: 79.61 Å^2
• 可自由旋转的化学键: 3