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

• ChemBase编号: 586972
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: N1C(Cc2ccc(cc2)C)(CCC(=O)NCC(N2CCOCC2)c2cnccc2)CCC1=O
• Canonical SMILES: O=C(CCC1(CCC(=O)N1)Cc1ccc(cc1)C)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C26H34N4O3/c1-20-4-6-21(7-5-20)17-26(11-9-25(32)29-26)10-8-24(31)28-19-23(22-3-2-12-27-18-22)30-13-15-33-16-14-30/h2-7,12,18,23H,8-11,13-17,19H2,1H3,(H,28,31)(H,29,32)
• InChIKey: NXLGWAJFBWKBLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1668215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3456352
• LogD (pH = 7.4): 1.710238
• Log P: 1.7175847
• 摩尔折射率: 127.7039 cm^3
• 极化性: 49.744076 Å^3
• 极化表面积: 83.56 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: 1.71
• LOG S: -1.56
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 9