methyl (2S,4S,5R)-5-(4-chlorophenyl)-1,2-dimethyl-4-[(1,2-oxazol-3-ylmethyl)carbamoyl]pyrrolidine-2-carboxylate

• ChemBase编号: 689761
• 分子式: C19H22ClN3O4
• 平均质量: 391.84868
• 单一同位素质量: 391.12988388
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)NCc1nocc1)(C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccc(cc1)Cl)C(=O)NCc1nocc1
• InChI: InChI=1S/C19H22ClN3O4/c1-19(18(25)26-3)10-15(17(24)21-11-14-8-9-27-22-14)16(23(19)2)12-4-6-13(20)7-5-12/h4-9,15-16H,10-11H2,1-3H3,(H,21,24)/t15-,16-,19-/m0/s1
• InChIKey: LZSQLJUAEGVPDT-BXWFABGCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.987988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2902908
• LogD (pH = 7.4): 2.179551
• Log P: 2.218727
• 摩尔折射率: 100.2662 cm^3
• 极化性: 39.02237 Å^3
• 极化表面积: 84.67 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: 6
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.28
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5