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

• ChemBase编号: 610062
• 分子式: C19H18FN3O2S
• 平均质量: 371.4285232
• 单一同位素质量: 371.11037605
• SMILES: [C@@H]1([C@H](c2cc(F)ccc2)CN(C1)Cc1sc(c2n[nH]cc2)cc1)C(=O)O
• Canonical SMILES: Fc1cccc(c1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1ccc(s1)c1cc[nH]n1
• InChI: InChI=1S/C19H18FN3O2S/c20-13-3-1-2-12(8-13)15-10-23(11-16(15)19(24)25)9-14-4-5-18(26-14)17-6-7-21-22-17/h1-8,15-16H,9-11H2,(H,21,22)(H,24,25)/t15-,16+/m0/s1
• InChIKey: KWQGMWCGCOOSCU-JKSUJKDBSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7890885
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8518672
• LogD (pH = 7.4): 0.85516167
• Log P: 0.857198
• 摩尔折射率: 98.1362 cm^3
• 极化性: 38.368507 Å^3
• 极化表面积: 69.22 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: 2.95
• LOG S: -6.5
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5