(3S,4S)-1-(2-hydroxypyridine-3-carbonyl)-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 858562
• 分子式: C14H18N2O4
• 平均质量: 278.30372
• 单一同位素质量: 278.12665707
• SMILES: N1(C(=O)c2c(nccc2)O)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1cccnc1O
• InChI: InChI=1S/C14H18N2O4/c1-2-4-9-7-16(8-11(9)14(19)20)13(18)10-5-3-6-15-12(10)17/h3,5-6,9,11H,2,4,7-8H2,1H3,(H,15,17)(H,19,20)/t9-,11-/m1/s1
• InChIKey: XOSMKUOYJUDUES-MWLCHTKSSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-(2-hydroxypyridine-3-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-(2-hydroxypyridine-3-carbonyl)-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(2-hydroxypyridin-3-yl)carbonyl]-4-propylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7712657
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.30054456
• LogD (pH = 7.4): -1.2444836
• Log P: 2.0330176
• 摩尔折射率: 72.3678 cm^3
• 极化性: 27.469185 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: -0.21
• LOG S: -2.36
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 4