methyl (2S,4S)-4-({[(1R)-1-(4-chlorophenyl)ethyl]carbamoyl}amino)-1-methylpyrrolidine-2-carboxylate

• ChemBase编号: 383221
• 分子式: C16H22ClN3O3
• 平均质量: 339.81718
• 单一同位素质量: 339.13496926
• SMILES: N1([C@H](C(=O)OC)C[C@H](NC(=O)N[C@@H](c2ccc(cc2)Cl)C)C1)C
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C)NC(=O)N[C@@H](c1ccc(cc1)Cl)C
• InChI: InChI=1S/C16H22ClN3O3/c1-10(11-4-6-12(17)7-5-11)18-16(22)19-13-8-14(15(21)23-3)20(2)9-13/h4-7,10,13-14H,8-9H2,1-3H3,(H2,18,19,22)/t10-,13+,14+/m1/s1
• InChIKey: RQCLAZUUJCWTGT-SWHYSGLUSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 2.65
• LOG S: -3.94
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2

JChem

• 摩尔折射率: 87.9569 cm^3
• 极化性: 34.55571 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.078591
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0529944
• LogD (pH = 7.4): 1.6163017
• Log P: 1.6312912