5-(naphthalen-1-ylmethyl)-5-[3-oxo-3-(pyrrolidin-1-yl)propyl]pyrrolidin-2-one

• ChemBase编号: 356727
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1C(Cc2c3c(ccc2)cccc3)(CCC(=O)N2CCCC2)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N1CCCC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C22H26N2O2/c25-20-10-12-22(23-20,13-11-21(26)24-14-3-4-15-24)16-18-8-5-7-17-6-1-2-9-19(17)18/h1-2,5-9H,3-4,10-16H2,(H,23,25)
• InChIKey: UKPPAIUPOVTXDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(naphthalen-1-ylmethyl)-5-[3-oxo-3-(pyrrolidin-1-yl)propyl]pyrrolidin-2-one
• IUPAC传统名: 5-(naphthalen-1-ylmethyl)-5-[3-oxo-3-(pyrrolidin-1-yl)propyl]pyrrolidin-2-one
• 别名: 5-(1-naphthylmethyl)-5-[3-oxo-3-(1-pyrrolidinyl)propyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.594192
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4564016
• LogD (pH = 7.4): 2.4564018
• Log P: 2.4564018
• 摩尔折射率: 102.3311 cm^3
• 极化性: 40.909393 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.46
• LOG S: -2.44
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5