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

• ChemBase编号: 728843
• 分子式: C13H17N3O3S
• 平均质量: 295.35738
• 单一同位素质量: 295.09906242
• SMILES: c1(nc(sc1)NC)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• Canonical SMILES: CNc1scc(n1)C(=O)N1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C13H17N3O3S/c1-14-13-15-10(6-20-13)11(17)16-4-8(7-2-3-7)9(5-16)12(18)19/h6-9H,2-5H2,1H3,(H,14,15)(H,18,19)/t8-,9+/m0/s1
• InChIKey: GRWNUKXPQMQJPD-DTWKUNHWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1171265
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.50783134
• LogD (pH = 7.4): -2.1982975
• Log P: 0.8901936
• 摩尔折射率: 74.8792 cm^3
• 极化性: 27.864525 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: -0.75
• LOG S: -2.02
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 4