N-(2,2-diphenylethyl)-3-{2-[(2-fluoro-5-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 338926
• 分子式: C29H31FN2O3
• 平均质量: 474.5664432
• 单一同位素质量: 474.23187108
• SMILES: N1C(Cc2c(ccc(c2)OC)F)(CCC(=O)NCC(c2ccccc2)c2ccccc2)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)CC1(CCC(=O)NCC(c2ccccc2)c2ccccc2)CCC(=O)N1)F
• InChI: InChI=1S/C29H31FN2O3/c1-35-24-12-13-26(30)23(18-24)19-29(17-15-28(34)32-29)16-14-27(33)31-20-25(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,25H,14-17,19-20H2,1H3,(H,31,33)(H,32,34)
• InChIKey: YVZCBPSBBHSQQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.546329
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.334393
• LogD (pH = 7.4): 4.334393
• Log P: 4.3343935
• 摩尔折射率: 134.057 cm^3
• 极化性: 51.7827 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.39
• LOG S: -4.77
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 9