methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate

• ChemBase编号: 653862
• 分子式: C19H23ClN4O4
• 平均质量: 406.86332
• 单一同位素质量: 406.14078292
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)NCc1nnc(o1)C)(C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccc(cc1)Cl)C(=O)NCc1nnc(o1)C
• InChI: InChI=1S/C19H23ClN4O4/c1-11-22-23-15(28-11)10-21-17(25)14-9-19(2,18(26)27-4)24(3)16(14)12-5-7-13(20)8-6-12/h5-8,14,16H,9-10H2,1-4H3,(H,21,25)/t14-,16-,19-/m0/s1
• InChIKey: NWGWVODUCKMGMD-QOKNQOGYSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-{[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]carbamoyl}pyrrolidine-2-carboxylate
• 别名: methyl (2S*,4S*,5R*)-5-(4-chlorophenyl)-1,2-dimethyl-4-({[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}carbonyl)-2-pyrrolidinecarboxylate

理论计算性质

JChem

• Acid pKa: 11.99193
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06696694
• LogD (pH = 7.4): 0.91540605
• Log P: 0.9503808
• 摩尔折射率: 104.0397 cm^3
• 极化性: 39.94388 Å^3
• 极化表面积: 97.56 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: 7
• 质子供体: 1
• Log P: 0.96
• LOG S: -3.05
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5