3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}propanamide

• ChemBase编号: 599149
• 分子式: C27H41N3O3
• 平均质量: 455.63274
• 单一同位素质量: 455.31479219
• SMILES: N1C(Cc2ccc(cc2)C)(CCC(=O)NCC2(N3CCOCC3)CCCCCC2)CCC1=O
• Canonical SMILES: O=C(NCC1(CCCCCC1)N1CCOCC1)CCC1(CCC(=O)N1)Cc1ccc(cc1)C
• InChI: InChI=1S/C27H41N3O3/c1-22-6-8-23(9-7-22)20-26(15-11-25(32)29-26)14-10-24(31)28-21-27(12-4-2-3-5-13-27)30-16-18-33-19-17-30/h6-9H,2-5,10-21H2,1H3,(H,28,31)(H,29,32)
• InChIKey: XJRJTLSRPAGUNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}propanamide
• IUPAC传统名: 3-{2-[(4-methylphenyl)methyl]-5-oxopyrrolidin-2-yl}-N-{[1-(morpholin-4-yl)cycloheptyl]methyl}propanamide
• 别名: 3-[2-(4-methylbenzyl)-5-oxo-2-pyrrolidinyl]-N-{[1-(4-morpholinyl)cycloheptyl]methyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.391807
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1778878
• LogD (pH = 7.4): 2.8706422
• Log P: 3.318625
• 摩尔折射率: 131.0828 cm^3
• 极化性: 51.37271 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 4.24
• LOG S: -2.45
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8