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

• ChemBase编号: 483007
• 分子式: C18H20ClN3O4
• 平均质量: 377.8221
• 单一同位素质量: 377.11423382
• SMILES: N1([C@H]([C@H](C[C@H]1C(=O)OC)C(=O)NCc1nocc1)c1cc(Cl)ccc1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H]([C@@H](N1C)c1cccc(c1)Cl)C(=O)NCc1nocc1
• InChI: InChI=1S/C18H20ClN3O4/c1-22-15(18(24)25-2)9-14(16(22)11-4-3-5-12(19)8-11)17(23)20-10-13-6-7-26-21-13/h3-8,14-16H,9-10H2,1-2H3,(H,20,23)/t14-,15-,16-/m0/s1
• InChIKey: OAAOFRCGODOQMP-JYJNAYRXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.91516
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.043502
• LogD (pH = 7.4): 1.7618574
• Log P: 1.7859613
• 摩尔折射率: 95.5529 cm^3
• 极化性: 37.193012 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: 1.85
• LOG S: -2.7
• 极化表面积: 84.67 Å^2
• 可自由旋转的化学键: 5