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

• ChemBase编号: 537773
• 分子式: C14H18N2O4
• 平均质量: 278.30372
• 单一同位素质量: 278.12665707
• SMILES: N1(C(=O)c2ncccc2O)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)C(=O)c1ncccc1O
• InChI: InChI=1S/C14H18N2O4/c1-2-4-9-7-16(8-10(9)14(19)20)13(18)12-11(17)5-3-6-15-12/h3,5-6,9-10,17H,2,4,7-8H2,1H3,(H,19,20)/t9-,10-/m1/s1
• InChIKey: SRGJZIHKKKDERT-NXEZZACHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.793824
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.106396794
• LogD (pH = 7.4): -1.6800611
• Log P: 1.8244104
• 摩尔折射率: 71.6823 cm^3
• 极化性: 27.471222 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: 1.36
• LOG S: -2.39
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 4