4-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-2-oxopentanamide

• ChemBase编号: 580566
• 分子式: C21H24N2O3
• 平均质量: 352.42686
• 单一同位素质量: 352.17869264
• SMILES: N1(C(=O)CC(NC(=O)C(=O)CC(C)C)C1)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CC(CC(=O)C(=O)NC1CC(=O)N(C1)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C21H24N2O3/c1-14(2)10-19(24)21(26)22-17-11-20(25)23(13-17)12-16-8-5-7-15-6-3-4-9-18(15)16/h3-9,14,17H,10-13H2,1-2H3,(H,22,26)
• InChIKey: SSZWNLGZMGQBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-2-oxopentanamide
• IUPAC传统名: 4-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]-2-oxopentanamide
• 别名: 4-methyl-N-[1-(1-naphthylmethyl)-5-oxo-3-pyrrolidinyl]-2-oxopentanamide

理论计算性质

JChem

• Acid pKa: 12.704575
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8723285
• LogD (pH = 7.4): 2.8723266
• Log P: 2.8723285
• 摩尔折射率: 99.6487 cm^3
• 极化性: 39.84752 Å^3
• 极化表面积: 66.48 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: 4.19
• LOG S: -3.98
• 极化表面积: 66.48 Å^2
• 可自由旋转的化学键: 5