(3S,4S)-4-cyclopropyl-1-{[2-(methylamino)-1,3-thiazol-4-yl]methyl}pyrrolidine-3-carboxylic acid

• ChemBase编号: 315352
• 分子式: C13H19N3O2S
• 平均质量: 281.37386
• 单一同位素质量: 281.11979786
• SMILES: [C@@H]1([C@H](C2CC2)CN(C1)Cc1nc(sc1)NC)C(=O)O
• Canonical SMILES: CNc1scc(n1)CN1C[C@H]([C@@H](C1)C1CC1)C(=O)O
• InChI: InChI=1S/C13H19N3O2S/c1-14-13-15-9(7-19-13)4-16-5-10(8-2-3-8)11(6-16)12(17)18/h7-8,10-11H,2-6H2,1H3,(H,14,15)(H,17,18)/t10-,11+/m0/s1
• InChIKey: SUQQSXYKXFWXIA-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5397618
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.4938099
• LogD (pH = 7.4): -1.5212746
• Log P: -1.4920207
• 摩尔折射率: 74.3999 cm^3
• 极化性: 28.285967 Å^3
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.62
• LOG S: -3.85
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 5