N-(3-chloro-2,6-dimethylphenyl)-3-acetamidopyrrolidine-1-carboxamide

• ChemBase编号: 352783
• 分子式: C15H20ClN3O2
• 平均质量: 309.7912
• 单一同位素质量: 309.12440458
• SMILES: C(=O)(Nc1c(c(ccc1C)Cl)C)N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)Nc1c(C)ccc(c1C)Cl
• InChI: InChI=1S/C15H20ClN3O2/c1-9-4-5-13(16)10(2)14(9)18-15(21)19-7-6-12(8-19)17-11(3)20/h4-5,12H,6-8H2,1-3H3,(H,17,20)(H,18,21)
• InChIKey: NTSZPOLHLRWAFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-chloro-2,6-dimethylphenyl)-3-acetamidopyrrolidine-1-carboxamide
• IUPAC传统名: N-(3-chloro-2,6-dimethylphenyl)-3-acetamidopyrrolidine-1-carboxamide
• 别名: 3-(acetylamino)-N-(3-chloro-2,6-dimethylphenyl)pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.442949
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.9257149
• LogD (pH = 7.4): 1.9257145
• Log P: 1.9257149
• 摩尔折射率: 84.2385 cm^3
• 极化性: 31.46315 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.69
• LOG S: -2.9
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2