(2S,4S)-4-amino-1-{[6-(dimethylamino)pyridin-3-yl]methyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 785608
• 分子式: C13H20N4O2
• 平均质量: 264.3235
• 单一同位素质量: 264.1586259
• SMILES: N1([C@H](C(=O)O)C[C@@H](C1)N)Cc1cnc(N(C)C)cc1
• Canonical SMILES: N[C@@H]1CN([C@@H](C1)C(=O)O)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C13H20N4O2/c1-16(2)12-4-3-9(6-15-12)7-17-8-10(14)5-11(17)13(18)19/h3-4,6,10-11H,5,7-8,14H2,1-2H3,(H,18,19)/t10-,11-/m0/s1
• InChIKey: DIAMLANLCZSKJH-QWRGUYRKSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-4-amino-1-{[6-(dimethylamino)pyridin-3-yl]methyl}pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4S)-4-amino-1-{[6-(dimethylamino)pyridin-3-yl]methyl}pyrrolidine-2-carboxylic acid
• 别名: (4S)-4-amino-1-{[6-(dimethylamino)pyridin-3-yl]methyl}-L-proline

理论计算性质

JChem

• Acid pKa: 1.0929011
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.3565211
• LogD (pH = 7.4): -2.1594324
• Log P: -2.108696
• 摩尔折射率: 73.5322 cm^3
• 极化性: 28.143547 Å^3
• 极化表面积: 82.69 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: -0.32
• LOG S: -2.92
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 4