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

• ChemBase编号: 313751
• 分子式: C26H33FN4O4
• 平均质量: 484.5630232
• 单一同位素质量: 484.24858378
• SMILES: N1C(Cc2c(cc(cc2)OC)F)(CCC(=O)NCC(N2CCOCC2)c2ncccc2)CCC1=O
• Canonical SMILES: COc1ccc(c(c1)F)CC1(CCC(=O)NCC(c2ccccn2)N2CCOCC2)CCC(=O)N1
• InChI: InChI=1S/C26H33FN4O4/c1-34-20-6-5-19(21(27)16-20)17-26(10-8-25(33)30-26)9-7-24(32)29-18-23(22-4-2-3-11-28-22)31-12-14-35-15-13-31/h2-6,11,16,23H,7-10,12-15,17-18H2,1H3,(H,29,32)(H,30,33)
• InChIKey: OMIJPXUXBXOEIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.332502
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3204075
• LogD (pH = 7.4): 1.421401
• Log P: 1.4228551
• 摩尔折射率: 128.8952 cm^3
• 极化性: 50.19377 Å^3
• 极化表面积: 92.79 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: 6
• 质子供体: 2
• Log P: 1.41
• LOG S: -1.76
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 9