N-[(2,6-difluorophenyl)methyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide

• ChemBase编号: 358320
• 分子式: C25H24F2N2O2
• 平均质量: 422.4670664
• 单一同位素质量: 422.18058446
• SMILES: c1(CNC(=O)CCC2(NC(=O)CC2)Cc2c3c(ccc2)cccc3)c(F)cccc1F
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1cccc2c1cccc2)NCc1c(F)cccc1F
• InChI: InChI=1S/C25H24F2N2O2/c26-21-9-4-10-22(27)20(21)16-28-23(30)11-13-25(14-12-24(31)29-25)15-18-7-3-6-17-5-1-2-8-19(17)18/h1-10H,11-16H2,(H,28,30)(H,29,31)
• InChIKey: SDMRWQOJKHSPPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,6-difluorophenyl)methyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• IUPAC传统名: N-[(2,6-difluorophenyl)methyl]-3-[2-(naphthalen-1-ylmethyl)-5-oxopyrrolidin-2-yl]propanamide
• 别名: N-(2,6-difluorobenzyl)-3-[2-(1-naphthylmethyl)-5-oxo-2-pyrrolidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.174993
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.836805
• LogD (pH = 7.4): 3.8368046
• Log P: 3.8368053
• 摩尔折射率: 114.9388 cm^3
• 极化性: 44.980907 Å^3
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7
• 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: -4.09
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7