N-(3,3-diphenylpropyl)-3-{2-[(2-fluoro-4-methoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}propanamide

• ChemBase编号: 600690
• 分子式: C30H33FN2O3
• 平均质量: 488.5930232
• 单一同位素质量: 488.24752115
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)NCCC(c2ccccc2)c2ccccc2)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCCC(c2ccccc2)c2ccccc2)CCC(=O)N1
• InChI: InChI=1S/C30H33FN2O3/c1-36-25-13-12-24(27(31)20-25)21-30(18-15-29(35)33-30)17-14-28(34)32-19-16-26(22-8-4-2-5-9-22)23-10-6-3-7-11-23/h2-13,20,26H,14-19,21H2,1H3,(H,32,34)(H,33,35)
• InChIKey: HTGLPOJPURUXDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.460009
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.701008
• LogD (pH = 7.4): 4.701008
• Log P: 4.7010083
• 摩尔折射率: 138.735 cm^3
• 极化性: 53.624504 Å^3
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.77
• LOG S: -5.16
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 10