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

• ChemBase编号: 348167
• 分子式: C14H21N3O2
• 平均质量: 263.33544
• 单一同位素质量: 263.16337693
• SMILES: c1(N2C[C@@H]([C@H](C2)N)CCC)c(C(=O)O)ccc(n1)C
• Canonical SMILES: CCC[C@H]1CN(C[C@@H]1N)c1nc(C)ccc1C(=O)O
• InChI: InChI=1S/C14H21N3O2/c1-3-4-10-7-17(8-12(10)15)13-11(14(18)19)6-5-9(2)16-13/h5-6,10,12H,3-4,7-8,15H2,1-2H3,(H,18,19)/t10-,12-/m0/s1
• InChIKey: WZMTUIUYFPULTA-JQWIXIFHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.6344724
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.86060387
• LogD (pH = 7.4): -0.5043556
• Log P: -0.50302124
• 摩尔折射率: 74.6257 cm^3
• 极化性: 28.356274 Å^3
• 极化表面积: 79.45 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: 4
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.19
• 极化表面积: 79.45 Å^2
• 可自由旋转的化学键: 4