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

• ChemBase编号: 388841
• 分子式: C23H34FN3O4
• 平均质量: 435.5321632
• 单一同位素质量: 435.2533348
• SMILES: N1C(Cc2cc(c(cc2)F)OC)(CCC(=O)NCC(N2CCOCC2)(C)C)CCC1=O
• Canonical SMILES: COc1cc(ccc1F)CC1(CCC(=O)NCC(N2CCOCC2)(C)C)CCC(=O)N1
• InChI: InChI=1S/C23H34FN3O4/c1-22(2,27-10-12-31-13-11-27)16-25-20(28)6-8-23(9-7-21(29)26-23)15-17-4-5-18(24)19(14-17)30-3/h4-5,14H,6-13,15-16H2,1-3H3,(H,25,28)(H,26,29)
• InChIKey: SLRQJRIJHQFDHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.617399
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.009561744
• LogD (pH = 7.4): 1.2242362
• Log P: 1.319778
• 摩尔折射率: 116.2734 cm^3
• 极化性: 45.190636 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 1.96
• LOG S: -1.61
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8