(2S,4R)-4-amino-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide

• ChemBase编号: 462987
• 分子式: C13H20N4O2S
• 平均质量: 296.3885
• 单一同位素质量: 296.1306969
• SMILES: N1(C(=O)Cc2sc(nc2C)C)[C@H](C(=O)NC)C[C@H](C1)N
• Canonical SMILES: CNC(=O)[C@@H]1C[C@H](CN1C(=O)Cc1sc(nc1C)C)N
• InChI: InChI=1S/C13H20N4O2S/c1-7-11(20-8(2)16-7)5-12(18)17-6-9(14)4-10(17)13(19)15-3/h9-10H,4-6,14H2,1-3H3,(H,15,19)/t9-,10+/m1/s1
• InChIKey: ZSOWIQURUUHRLM-ZJUUUORDSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-amino-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4R)-4-amino-1-[2-(dimethyl-1,3-thiazol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide
• 别名: (2S,4R)-4-amino-1-[(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-N-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.283941
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.3866296
• LogD (pH = 7.4): -3.182979
• Log P: -1.4450382
• 摩尔折射率: 76.0711 cm^3
• 极化性: 29.636734 Å^3
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.98
• LOG S: -1.83
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 3