methyl (2S,4S)-4-{2-[(dimethylamino)methyl]-1,3-thiazole-4-amido}-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 330210
• 分子式: C14H22N4O3S
• 平均质量: 326.41448
• 单一同位素质量: 326.14126158
• SMILES: c1(nc(sc1)CN(C)C)C(=O)N[C@H]1C[C@H](N(C1)C)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)c1csc(n1)CN(C)C
• InChI: InChI=1S/C14H22N4O3S/c1-17(2)7-12-16-10(8-22-12)13(19)15-9-5-11(14(20)21-4)18(3)6-9/h8-9,11H,5-7H2,1-4H3,(H,15,19)/t9-,11-/m0/s1
• InChIKey: BTIKWRIOPHXQPA-ONGXEEELSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-{2-[(dimethylamino)methyl]-1,3-thiazole-4-amido}-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-{2-[(dimethylamino)methyl]-1,3-thiazole-4-amido}-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-[({2-[(dimethylamino)methyl]-1,3-thiazol-4-yl}carbonyl)amino]-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 14.385553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1966916
• LogD (pH = 7.4): -0.12356152
• Log P: -0.09055146
• 摩尔折射率: 83.9239 cm^3
• 极化性: 32.53795 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.02
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6