N-(4-chloro-3-methylphenyl)-2-[(3S)-3-acetamidopyrrolidin-1-yl]acetamide

• ChemBase编号: 367629
• 分子式: C15H20ClN3O2
• 平均质量: 309.7912
• 单一同位素质量: 309.12440458
• SMILES: N1(CC(=O)Nc2cc(c(cc2)Cl)C)C[C@@H](NC(=O)C)CC1
• Canonical SMILES: O=C(Nc1ccc(c(c1)C)Cl)CN1CC[C@@H](C1)NC(=O)C
• InChI: InChI=1S/C15H20ClN3O2/c1-10-7-12(3-4-14(10)16)18-15(21)9-19-6-5-13(8-19)17-11(2)20/h3-4,7,13H,5-6,8-9H2,1-2H3,(H,17,20)(H,18,21)/t13-/m0/s1
• InChIKey: WYQFIAITUAATGK-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-chloro-3-methylphenyl)-2-[(3S)-3-acetamidopyrrolidin-1-yl]acetamide
• IUPAC传统名: N-(4-chloro-3-methylphenyl)-2-[(3S)-3-acetamidopyrrolidin-1-yl]acetamide
• 别名: 2-[(3S)-3-(acetylamino)pyrrolidin-1-yl]-N-(4-chloro-3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.460721
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.25763196
• LogD (pH = 7.4): 1.1504232
• Log P: 1.1899854
• 摩尔折射率: 84.1562 cm^3
• 极化性: 31.915125 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.07
• LOG S: -3.23
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4