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

• ChemBase编号: 342868
• 分子式: C25H24F2N2O2
• 平均质量: 422.4670664
• 单一同位素质量: 422.18058446
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)NCc2cc(cc(c2)F)F)CCC1=O
• Canonical SMILES: O=C(NCc1cc(F)cc(c1)F)CCC1(CCC(=O)N1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C25H24F2N2O2/c26-21-12-18(13-22(27)14-21)16-28-23(30)7-9-25(10-8-24(31)29-25)15-17-5-6-19-3-1-2-4-20(19)11-17/h1-6,11-14H,7-10,15-16H2,(H,28,30)(H,29,31)
• InChIKey: CHHPDYATXNDDPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -4.55
• 极化表面积: 58.2 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 2
• 质子供体: 2
• Log P: 4.07

JChem

• 摩尔折射率: 114.9388 cm^3
• 极化性: 44.980755 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
• Acid pKa: 13.615724
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.836805
• LogD (pH = 7.4): 3.836805
• Log P: 3.8368053