1-tert-butyl-N-[3-(3-methylphenyl)propyl]-5-oxopyrrolidine-3-carboxamide

• ChemBase编号: 353007
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CC(C1)C(=O)NCCCc1cc(ccc1)C)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)NCCCc1cccc(c1)C
• InChI: InChI=1S/C19H28N2O2/c1-14-7-5-8-15(11-14)9-6-10-20-18(23)16-12-17(22)21(13-16)19(2,3)4/h5,7-8,11,16H,6,9-10,12-13H2,1-4H3,(H,20,23)
• InChIKey: WRZJKQMEZVQJAR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-N-[3-(3-methylphenyl)propyl]-5-oxopyrrolidine-3-carboxamide
• IUPAC传统名: 1-tert-butyl-N-[3-(3-methylphenyl)propyl]-5-oxopyrrolidine-3-carboxamide
• 别名: 1-tert-butyl-N-[3-(3-methylphenyl)propyl]-5-oxo-3-pyrrolidinecarboxamide

理论计算性质

Provided by Chembridge

• LOG S: -3.63
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2
• 质子供体: 1
• Log P: 2.49

JChem

• 摩尔折射率: 92.7748 cm^3
• 极化性: 35.87801 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 16.034933
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4645362
• LogD (pH = 7.4): 2.4645362
• Log P: 2.4645362