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

• ChemBase编号: 603823
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)CC(C1)NC(=O)CCC(C)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CC(CCC(=O)NC1CC(=O)N(C1)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C21H26N2O2/c1-15(2)10-11-20(24)22-18-12-21(25)23(14-18)13-17-8-5-7-16-6-3-4-9-19(16)17/h3-9,15,18H,10-14H2,1-2H3,(H,22,24)
• InChIKey: LKJUQYMVWCUIME-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]pentanamide
• IUPAC传统名: 4-methyl-N-[1-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-3-yl]pentanamide
• 别名: 4-methyl-N-[1-(1-naphthylmethyl)-5-oxopyrrolidin-3-yl]pentanamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 15.900394
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0276775
• LogD (pH = 7.4): 3.0276775
• Log P: 3.0276775
• 摩尔折射率: 98.9037 cm^3
• 极化性: 39.799206 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.05
• LOG S: -4.27
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6