(3S,4S)-4-cyclopropyl-1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]pyrrolidine-3-carboxylic acid

• ChemBase编号: 701629
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1ncc(c(c1)O)OC)C(=O)O
• Canonical SMILES: COc1cnc(cc1O)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C15H20N2O4/c1-21-14-5-16-10(4-13(14)18)6-17-7-11(9-2-3-9)12(8-17)15(19)20/h4-5,9,11-12H,2-3,6-8H2,1H3,(H,16,18)(H,19,20)/t11-,12+/m0/s1
• InChIKey: ZQHZVABUEOCWSO-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-cyclopropyl-1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-4-cyclopropyl-1-[(4-hydroxy-5-methoxypyridin-2-yl)methyl]pyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-4-cyclopropyl-1-[(4-hydroxy-5-methoxy-2-pyridinyl)methyl]-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.738694
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9924475
• LogD (pH = 7.4): -2.2087314
• Log P: -1.991174
• 摩尔折射率: 75.8116 cm^3
• 极化性: 29.751238 Å^3
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -1.12
• LOG S: -2.45
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 5