methyl (2S,4S,5R)-5-(4-chlorophenyl)-4-[(2-methoxy-2-oxoethyl)carbamoyl]-1,2-dimethylpyrrolidine-2-carboxylate

• ChemBase编号: 650884
• 分子式: C18H23ClN2O5
• 平均质量: 382.83862
• 单一同位素质量: 382.12954953
• SMILES: N1([C@@](C[C@@H]([C@@H]1c1ccc(cc1)Cl)C(=O)NCC(=O)OC)(C(=O)OC)C)C
• Canonical SMILES: COC(=O)[C@]1(C)C[C@@H]([C@@H](N1C)c1ccc(cc1)Cl)C(=O)NCC(=O)OC
• InChI: InChI=1S/C18H23ClN2O5/c1-18(17(24)26-4)9-13(16(23)20-10-14(22)25-3)15(21(18)2)11-5-7-12(19)8-6-11/h5-8,13,15H,9-10H2,1-4H3,(H,20,23)/t13-,15-,18-/m0/s1
• InChIKey: UEBDGILQVCJAMC-YEWWUXTCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.879097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.63141555
• LogD (pH = 7.4): 1.620537
• Log P: 1.6721141
• 摩尔折射率: 95.5875 cm^3
• 极化性: 37.91178 Å^3
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.24
• 极化表面积: 84.94 Å^2
• 可自由旋转的化学键: 5