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

• ChemBase编号: 328034
• 分子式: C22H31FN2O3
• 平均质量: 390.4915432
• 单一同位素质量: 390.23187108
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)NCC2CCCCC2)CCC1=O
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NCC2CCCCC2)CCC(=O)N1
• InChI: InChI=1S/C22H31FN2O3/c1-28-19-13-17(7-8-18(19)23)14-22(12-10-21(27)25-22)11-9-20(26)24-15-16-5-3-2-4-6-16/h7-8,13,16H,2-6,9-12,14-15H2,1H3,(H,24,26)(H,25,27)
• InChIKey: MGJISONRHYEIPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.627908
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9367652
• LogD (pH = 7.4): 2.9367652
• Log P: 2.9367654
• 摩尔折射率: 105.8678 cm^3
• 极化性: 41.10685 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: 3.3
• LOG S: -3.32
• 极化表面积: 67.43 Å^2
• 可自由旋转的化学键: 7