(2S,4R)-4-(dimethylamino)-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase编号: 644479
• 分子式: C13H19N3O4S
• 平均质量: 313.37266
• 单一同位素质量: 313.1096271
• SMILES: c1(C(=O)N2[C@@H](C[C@H](C2)N(C)C)C(=O)O)c(nc(s1)OC)C
• Canonical SMILES: COc1nc(c(s1)C(=O)N1C[C@@H](C[C@H]1C(=O)O)N(C)C)C
• InChI: InChI=1S/C13H19N3O4S/c1-7-10(21-13(14-7)20-4)11(17)16-6-8(15(2)3)5-9(16)12(18)19/h8-9H,5-6H2,1-4H3,(H,18,19)/t8-,9+/m1/s1
• InChIKey: OXLKLAZPMBNWEW-BDAKNGLRSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-4-(dimethylamino)-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-4-(dimethylamino)-1-(2-methoxy-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-2-carboxylic acid
• 别名: (2S,4R)-4-(dimethylamino)-1-[(2-methoxy-4-methyl-1,3-thiazol-5-yl)carbonyl]pyrrolidine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3671794
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3556736
• LogD (pH = 7.4): -2.3647602
• Log P: -2.3541954
• 摩尔折射率: 76.8659 cm^3
• 极化性: 29.613417 Å^3
• 极化表面积: 82.97 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: 1
• Log P: -1.23
• LOG S: -1.75
• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 4