(2S,4S)-4-amino-1-{2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl}pyrrolidine-2-carboxylic acid

• ChemBase编号: 641760
• 分子式: C12H18N4O3S
• 平均质量: 298.36132
• 单一同位素质量: 298.10996146
• SMILES: N1(C(=O)c2nc(sc2)CN(C)C)[C@H](C(=O)O)C[C@@H](C1)N
• Canonical SMILES: N[C@H]1C[C@H](N(C1)C(=O)c1csc(n1)CN(C)C)C(=O)O
• InChI: InChI=1S/C12H18N4O3S/c1-15(2)5-10-14-8(6-20-10)11(17)16-4-7(13)3-9(16)12(18)19/h6-7,9H,3-5,13H2,1-2H3,(H,18,19)/t7-,9-/m0/s1
• InChIKey: TVLAMJNOYMWLGU-CBAPKCEASA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0099466
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.8708956
• LogD (pH = 7.4): -3.1217566
• Log P: -3.1145096
• 摩尔折射率: 73.9822 cm^3
• 极化性: 28.645725 Å^3
• 极化表面积: 99.76 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: 6
• 质子供体: 2
• Log P: -2.11
• LOG S: -0.88
• 极化表面积: 99.76 Å^2
• 可自由旋转的化学键: 4