methyl (2S,4S)-4-{[(3-chloro-4-methoxyphenyl)carbamoyl]amino}-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 366999
• 分子式: C15H20ClN3O4
• 平均质量: 341.79
• 单一同位素质量: 341.11423382
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)Nc2cc(c(cc2)OC)Cl)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)Nc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C15H20ClN3O4/c1-19-8-10(7-12(19)14(20)23-3)18-15(21)17-9-4-5-13(22-2)11(16)6-9/h4-6,10,12H,7-8H2,1-3H3,(H2,17,18,21)/t10-,12-/m0/s1
• InChIKey: ZWFLTZZJSCNEFW-JQWIXIFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S,4S)-4-{[(3-chloro-4-methoxyphenyl)carbamoyl]amino}-1-methylpyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S,4S)-4-{[(3-chloro-4-methoxyphenyl)carbamoyl]amino}-1-methylpyrrolidine-2-carboxylate
• 别名: methyl (2S,4S)-4-({[(3-chloro-4-methoxyphenyl)amino]carbonyl}amino)-1-methylpyrrolidine-2-carboxylate

理论计算性质

JChem

• Acid pKa: 13.832698
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7768666
• LogD (pH = 7.4): 1.3353812
• Log P: 1.3501402
• 摩尔折射率: 86.9471 cm^3
• 极化性: 33.45506 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 2.23
• LOG S: -3.6
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5