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

• ChemBase编号: 318075
• 分子式: C25H36ClN3O3
• 平均质量: 462.02464
• 单一同位素质量: 461.24451971
• SMILES: N1C(Cc2ccc(Cl)cc2)(CCC(=O)NCC2(N3CCOCC3)CCCCC2)CCC1=O
• Canonical SMILES: O=C(NCC1(CCCCC1)N1CCOCC1)CCC1(CCC(=O)N1)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C25H36ClN3O3/c26-21-6-4-20(5-7-21)18-24(13-9-23(31)28-24)12-8-22(30)27-19-25(10-2-1-3-11-25)29-14-16-32-17-15-29/h4-7H,1-3,8-19H2,(H,27,30)(H,28,31)
• InChIKey: PFBOSYMLGJTWAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.71512
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0273142
• LogD (pH = 7.4): 2.6410675
• Log P: 2.9646795
• 摩尔折射率: 126.2454 cm^3
• 极化性: 49.640053 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: 3.9
• LOG S: -2.44
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8