N-[2-(4-chlorophenyl)ethyl]-2-[3-(N-methylacetamido)pyrrolidin-1-yl]acetamide

• ChemBase编号: 818362
• 分子式: C17H24ClN3O2
• 平均质量: 337.84436
• 单一同位素质量: 337.1557047
• SMILES: N1(CC(N(C(=O)C)C)CC1)CC(=O)NCCc1ccc(Cl)cc1
• Canonical SMILES: O=C(CN1CCC(C1)N(C(=O)C)C)NCCc1ccc(cc1)Cl
• InChI: InChI=1S/C17H24ClN3O2/c1-13(22)20(2)16-8-10-21(11-16)12-17(23)19-9-7-14-3-5-15(18)6-4-14/h3-6,16H,7-12H2,1-2H3,(H,19,23)
• InChIKey: AXBKZHZJTSOPCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chlorophenyl)ethyl]-2-[3-(N-methylacetamido)pyrrolidin-1-yl]acetamide
• IUPAC传统名: N-[2-(4-chlorophenyl)ethyl]-2-[3-(N-methylacetamido)pyrrolidin-1-yl]acetamide
• 别名: 2-{3-[acetyl(methyl)amino]pyrrolidin-1-yl}-N-[2-(4-chlorophenyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.920103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.64731926
• LogD (pH = 7.4): 0.7399726
• Log P: 0.89580595
• 摩尔折射率: 91.8209 cm^3
• 极化性: 35.674614 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 1.94
• LOG S: -3.32
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6