(3S,4S)-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-4-propylpyrrolidine-3-carboxylic acid

• ChemBase编号: 678288
• 分子式: C14H23N3O2S
• 平均质量: 297.41632
• 单一同位素质量: 297.15109799
• SMILES: c1(c(nns1)C(C)C)CN1C[C@@H](C(=O)O)[C@@H](C1)CCC
• Canonical SMILES: CCC[C@@H]1CN(C[C@H]1C(=O)O)Cc1snnc1C(C)C
• InChI: InChI=1S/C14H23N3O2S/c1-4-5-10-6-17(7-11(10)14(18)19)8-12-13(9(2)3)15-16-20-12/h9-11H,4-8H2,1-3H3,(H,18,19)/t10-,11-/m1/s1
• InChIKey: MQYQGGVXZXAACB-GHMZBOCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-1-{[4-(propan-2-yl)-1,2,3-thiadiazol-5-yl]methyl}-4-propylpyrrolidine-3-carboxylic acid
• IUPAC传统名: (3S,4S)-1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4-propylpyrrolidine-3-carboxylic acid
• 别名: (3S*,4S*)-1-[(4-isopropyl-1,2,3-thiadiazol-5-yl)methyl]-4-propyl-3-pyrrolidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5077653
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.31960827
• LogD (pH = 7.4): 0.30852708
• Log P: 0.32169068
• 摩尔折射率: 79.7762 cm^3
• 极化性: 30.621893 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.87
• LOG S: -5.89
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 6