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

• ChemBase编号: 373621
• 分子式: C25H31N3O3
• 平均质量: 421.53194
• 单一同位素质量: 421.23654187
• SMILES: N1C(Cc2c3c(ccc2)cccc3)(CCC(=O)NCCCN2C(=O)CCC2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cccc2c1cccc2)NCCCN1CCCC1=O
• InChI: InChI=1S/C25H31N3O3/c29-22(26-15-5-17-28-16-4-10-24(28)31)11-13-25(14-12-23(30)27-25)18-20-8-3-7-19-6-1-2-9-21(19)20/h1-3,6-9H,4-5,10-18H2,(H,26,29)(H,27,30)
• InChIKey: XCNLRKZIFPUAIB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.460755
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3594296
• LogD (pH = 7.4): 1.3594298
• Log P: 1.3594298
• 摩尔折射率: 119.9444 cm^3
• 极化性: 47.62139 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.1
• LOG S: -2.31
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 9