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

• ChemBase编号: 628475
• 分子式: C22H20F2N2O3
• 平均质量: 398.4026064
• 单一同位素质量: 398.14419895
• SMILES: c1(nc(c(o1)C)CN1C[C@H]([C@@H](C1)c1ccc(cc1)F)C(=O)O)c1c(F)cccc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN(C[C@H]1C(=O)O)Cc1nc(oc1C)c1ccccc1F
• InChI: InChI=1S/C22H20F2N2O3/c1-13-20(25-21(29-13)16-4-2-3-5-19(16)24)12-26-10-17(18(11-26)22(27)28)14-6-8-15(23)9-7-14/h2-9,17-18H,10-12H2,1H3,(H,27,28)/t17-,18+/m0/s1
• InChIKey: NPHQVGHZNMKPHD-ZWKOTPCHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6498935
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0037594
• LogD (pH = 7.4): 0.9901949
• Log P: 1.0066918
• 摩尔折射率: 113.6655 cm^3
• 极化性: 39.666542 Å^3
• 极化表面积: 66.57 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: 3.34
• LOG S: -7.03
• 极化表面积: 66.57 Å^2
• 可自由旋转的化学键: 5