(3S,4R)-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid

• ChemBase编号: 333137
• 分子式: C16H18N4O3S
• 平均质量: 346.40412
• 单一同位素质量: 346.10996146
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)c2cnccc2)C(=O)O)c(nc(s1)NC)C
• Canonical SMILES: CNc1sc(c(n1)C)C(=O)N1C[C@H]([C@@H](C1)C(=O)O)c1cccnc1
• InChI: InChI=1S/C16H18N4O3S/c1-9-13(24-16(17-2)19-9)14(21)20-7-11(12(8-20)15(22)23)10-4-3-5-18-6-10/h3-6,11-12H,7-8H2,1-2H3,(H,17,19)(H,22,23)/t11-,12+/m0/s1
• InChIKey: HULIIXCIVPFQJZ-NWDGAFQWSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4R)-1-[4-methyl-2-(methylamino)-1,3-thiazole-5-carbonyl]-4-(pyridin-3-yl)pyrrolidine-3-carboxylic acid
• 别名: (3S*,4R*)-1-{[4-methyl-2-(methylamino)-1,3-thiazol-5-yl]carbonyl}-4-pyridin-3-ylpyrrolidine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9995048
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9808694
• LogD (pH = 7.4): -2.6145484
• Log P: -0.46915346
• 摩尔折射率: 90.2175 cm^3
• 极化性: 33.485268 Å^3
• 极化表面积: 95.42 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: -0.75
• LOG S: -1.09
• 极化表面积: 95.42 Å^2
• 可自由旋转的化学键: 4