2-[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid

• ChemBase编号: 780377
• 分子式: C15H20N2O4
• 平均质量: 292.3303
• 单一同位素质量: 292.14230713
• SMILES: N1(c2c(C(=O)O)ccc(n2)C)C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C15H20N2O4/c1-3-4-10-7-17(8-12(10)15(20)21)13-11(14(18)19)6-5-9(2)16-13/h5-6,10,12H,3-4,7-8H2,1-2H3,(H,18,19)(H,20,21)/t10-,12-/m1/s1
• InChIKey: AQKNMNXMTMYKDK-ZYHUDNBSSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid
• IUPAC传统名: 2-[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]-6-methylpyridine-3-carboxylic acid
• 别名: 2-[(3S*,4S*)-3-carboxy-4-propylpyrrolidin-1-yl]-6-methylnicotinic acid

理论计算性质

JChem

• Acid pKa: 2.632187
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.1210129
• LogD (pH = 7.4): -3.2146392
• Log P: 0.20382792
• 摩尔折射率: 77.7914 cm^3
• 极化性: 29.246078 Å^3
• 极化表面积: 90.73 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: 5
• 质子供体: 2
• Log P: 1.62
• LOG S: -2.32
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 5