N-methyl-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]-N-(propan-2-yl)propanamide

• ChemBase编号: 360867
• 分子式: C22H28N2O2
• 平均质量: 352.46992
• 单一同位素质量: 352.21507815
• SMILES: N1C(Cc2c3c(ccc2)cccc3)(CCC(=O)N(C(C)C)C)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(C(C)C)C)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H28N2O2/c1-16(2)24(3)21(26)12-14-22(13-11-20(25)23-22)15-18-9-6-8-17-7-4-5-10-19(17)18/h4-10,16H,11-15H2,1-3H3,(H,23,25)
• InChIKey: BNFYGCPIAHWGJW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.684608
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.823987
• LogD (pH = 7.4): 2.8239872
• Log P: 2.8239872
• 摩尔折射率: 103.9575 cm^3
• 极化性: 41.646534 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

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.01
• LOG S: -2.51
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5