3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(1-hydroxycyclohexyl)methyl]propanamide

• ChemBase编号: 851777
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: N1C(Cc2cc(c(cc2)OC)OC)(CCC(=O)NCC2(O)CCCCC2)CCC1=O
• Canonical SMILES: COc1cc(ccc1OC)CC1(CCC(=O)NCC2(O)CCCCC2)CCC(=O)N1
• InChI: InChI=1S/C23H34N2O5/c1-29-18-7-6-17(14-19(18)30-2)15-22(13-9-21(27)25-22)12-8-20(26)24-16-23(28)10-4-3-5-11-23/h6-7,14,28H,3-5,8-13,15-16H2,1-2H3,(H,24,26)(H,25,27)
• InChIKey: DVTVLHHHISGJIR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(1-hydroxycyclohexyl)methyl]propanamide
• IUPAC传统名: 3-{2-[(3,4-dimethoxyphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-[(1-hydroxycyclohexyl)methyl]propanamide
• 别名: 3-[2-(3,4-dimethoxybenzyl)-5-oxo-2-pyrrolidinyl]-N-[(1-hydroxycyclohexyl)methyl]propanamide

理论计算性质

JChem

• Acid pKa: 13.910063
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.555046
• LogD (pH = 7.4): 1.5550461
• Log P: 1.5550462
• 摩尔折射率: 113.5657 cm^3
• 极化性: 44.589474 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.0
• LOG S: -2.51
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 7