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

• ChemBase编号: 333490
• 分子式: C26H27FN2O2
• 平均质量: 418.5031832
• 单一同位素质量: 418.20565633
• SMILES: N1C(Cc2cc3c(cc2)cccc3)(CCC(=O)N(Cc2ccc(F)cc2)C)CCC1=O
• Canonical SMILES: O=C1CCC(N1)(CCC(=O)N(Cc1ccc(cc1)F)C)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H27FN2O2/c1-29(18-19-7-10-23(27)11-8-19)25(31)13-15-26(14-12-24(30)28-26)17-20-6-9-21-4-2-3-5-22(21)16-20/h2-11,16H,12-15,17-18H2,1H3,(H,28,30)
• InChIKey: JVUPYCJOZFPEGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.365869
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9177792
• LogD (pH = 7.4): 3.9177794
• Log P: 3.9177794
• 摩尔折射率: 119.6191 cm^3
• 极化性: 47.178333 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 4.05
• LOG S: -4.55
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 7