3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(naphthalen-1-yl)ethyl]propanamide

• ChemBase编号: 327957
• 分子式: C27H29FN2O3
• 平均质量: 448.5291632
• 单一同位素质量: 448.21622102
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)NC(c2c3c(ccc2)cccc3)C)CCC1=O
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NC(c2cccc3c2cccc3)C)CCC(=O)N1
• InChI: InChI=1S/C27H29FN2O3/c1-18(21-9-5-7-20-6-3-4-8-22(20)21)29-25(31)12-14-27(15-13-26(32)30-27)17-19-10-11-23(28)24(16-19)33-2/h3-11,16,18H,12-15,17H2,1-2H3,(H,29,31)(H,30,32)
• InChIKey: FRCWBTBVCXOJNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(naphthalen-1-yl)ethyl]propanamide
• IUPAC传统名: 3-{2-[(4-fluoro-3-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[1-(naphthalen-1-yl)ethyl]propanamide
• 别名: 3-[2-(4-fluoro-3-methoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[1-(1-naphthyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.63638
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.953007
• LogD (pH = 7.4): 3.9530067
• Log P: 3.953007
• 摩尔折射率: 125.6044 cm^3
• 极化性: 49.688763 Å^3
• 极化表面积: 67.43 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: 3
• 质子供体: 2
• Log P: 4.09
• LOG S: -4.78
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7