(3S,4S)-1-[6-(hydroxymethyl)pyridine-2-carbonyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 662448
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: N1(C(=O)c2nc(CO)ccc2)C[C@H]([C@@H](C1)C(C)C)C(=O)O
• Canonical SMILES: OCc1cccc(n1)C(=O)N1C[C@H]([C@@H](C1)C(C)C)C(=O)O
• InChI: InChI=1S/C15H20N2O4/c1-9(2)11-6-17(7-12(11)15(20)21)14(19)13-5-3-4-10(8-18)16-13/h3-5,9,11-12,18H,6-8H2,1-2H3,(H,20,21)/t11-,12+/m0/s1
• InChIKey: FWGLQPWKNVQSIK-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-[6-(hydroxymethyl)pyridine-2-carbonyl]-4-(propan-2-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[6-(hydroxymethyl)pyridine-2-carbonyl]-4-isopropylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-{[6-(hydroxymethyl)-2-pyridinyl]carbonyl}-4-isopropyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8760688
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.99484706
• LogD (pH = 7.4): -2.5915608
• Log P: 0.6345483
• 摩尔折射率: 75.9427 cm^3
• 极化性: 29.306358 Å^3
• 极化表面积: 90.73 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: -0.66
• LOG S: -2.08
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 4