(2S,4S)-N-[2-(3-chlorophenyl)ethyl]-4-(2-methoxyacetamido)-1-methylpyrrolidine-2-carboxamide

• ChemBase编号: 658134
• 分子式: C17H24ClN3O3
• 平均质量: 353.84376
• 单一同位素质量: 353.15061932
• SMILES: N1([C@H](C(=O)NCCc2cc(Cl)ccc2)C[C@@H](C1)NC(=O)COC)C
• Canonical SMILES: COCC(=O)N[C@@H]1CN([C@@H](C1)C(=O)NCCc1cccc(c1)Cl)C
• InChI: InChI=1S/C17H24ClN3O3/c1-21-10-14(20-16(22)11-24-2)9-15(21)17(23)19-7-6-12-4-3-5-13(18)8-12/h3-5,8,14-15H,6-7,9-11H2,1-2H3,(H,19,23)(H,20,22)/t14-,15-/m0/s1
• InChIKey: LYUNHASCJDNLDG-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4S)-N-[2-(3-chlorophenyl)ethyl]-4-(2-methoxyacetamido)-1-methylpyrrolidine-2-carboxamide
• IUPAC传统名: (2S,4S)-N-[2-(3-chlorophenyl)ethyl]-4-(2-methoxyacetamido)-1-methylpyrrolidine-2-carboxamide
• 别名: (2S,4S)-N-[2-(3-chlorophenyl)ethyl]-4-[(methoxyacetyl)amino]-1-methylpyrrolidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.13844
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.48590764
• LogD (pH = 7.4): 0.6359157
• Log P: 0.70996463
• 摩尔折射率: 93.1229 cm^3
• 极化性: 36.391773 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 0.37
• LOG S: -2.1
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7