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

• ChemBase编号: 766939
• 分子式: C17H20FN3O2S
• 平均质量: 349.4230032
• 单一同位素质量: 349.12602612
• SMILES: c1(c(nns1)C(C)C)CN1C[C@H]([C@H](c2cc(F)ccc2)C1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1snnc1C(C)C
• InChI: InChI=1S/C17H20FN3O2S/c1-10(2)16-15(24-20-19-16)9-21-7-13(14(8-21)17(22)23)11-4-3-5-12(18)6-11/h3-6,10,13-14H,7-9H2,1-2H3,(H,22,23)/t13-,14+/m0/s1
• InChIKey: AOWHIOVFXAAZQJ-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4397311
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.71248764
• LogD (pH = 7.4): 0.6802957
• Log P: 0.7136022
• 摩尔折射率: 90.8856 cm^3
• 极化性: 34.38456 Å^3
• 极化表面积: 66.32 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: 5
• 质子供体: 1
• Log P: 3.02
• LOG S: -6.4
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 5