N-[2-(4-fluorophenyl)ethyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 360523
• 分子式: C26H27FN2O2
• 平均质量: 418.5031832
• 单一同位素质量: 418.20565633
• SMILES: N1C(Cc2c3c(ccc2)cccc3)(CCC(=O)NCCc2ccc(F)cc2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cccc2c1cccc2)NCCc1ccc(cc1)F
• InChI: InChI=1S/C26H27FN2O2/c27-22-10-8-19(9-11-22)14-17-28-24(30)12-15-26(16-13-25(31)29-26)18-21-6-3-5-20-4-1-2-7-23(20)21/h1-11H,12-18H2,(H,28,30)(H,29,31)
• InChIKey: PBYXKMUYPGUOIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-fluorophenyl)ethyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-[2-(4-fluorophenyl)ethyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-[2-(4-fluorophenyl)ethyl]-3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.345132
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9827645
• LogD (pH = 7.4): 3.9827645
• Log P: 3.9827645
• 摩尔折射率: 119.4774 cm^3
• 极化性: 47.18086 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.07
• LOG S: -4.46
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 8