3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(propan-2-yl)propanamide

• ChemBase编号: 330504
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)NC(C)C)CCC1=O
• Canonical SMILES: CC(NC(=O)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C21H26N2O2/c1-15(2)22-19(24)9-11-21(12-10-20(25)23-21)14-16-7-8-17-5-3-4-6-18(17)13-16/h3-8,13,15H,9-12,14H2,1-2H3,(H,22,24)(H,23,25)
• InChIKey: SNXZYTTWCBSDSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-3-[2-(naphthalen-2-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-isopropyl-3-[2-(2-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.628164
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.600311
• LogD (pH = 7.4): 2.6003113
• Log P: 2.6003113
• 摩尔折射率: 99.0608 cm^3
• 极化性: 39.800323 Å^3
• 极化表面积: 58.2 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: 2
• 质子供体: 2
• Log P: 2.66
• LOG S: -2.84
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 5