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

• ChemBase编号: 732311
• 分子式: C14H19N3O3S
• 平均质量: 309.38396
• 单一同位素质量: 309.11471248
• SMILES: c1(C(=O)N2C[C@H]([C@@H](C2)C2CC2)C(=O)O)c(nc(s1)NC)C
• Canonical SMILES: CNc1sc(c(n1)C)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C14H19N3O3S/c1-7-11(21-14(15-2)16-7)12(18)17-5-9(8-3-4-8)10(6-17)13(19)20/h8-10H,3-6H2,1-2H3,(H,15,16)(H,19,20)/t9-,10+/m0/s1
• InChIKey: ZWTRRIWOZXLHMD-VHSXEESVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.270502
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.49428675
• LogD (pH = 7.4): -2.2234483
• Log P: 0.7681529
• 摩尔折射率: 79.6268 cm^3
• 极化性: 29.61179 Å^3
• 极化表面积: 82.53 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: 4
• 质子供体: 2
• Log P: -0.29
• LOG S: -2.52
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4