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

• ChemBase编号: 337909
• 分子式: C27H41N3O3S
• 平均质量: 487.69774
• 单一同位素质量: 487.28686319
• SMILES: N1C(Cc2ccc(SC)cc2)(CCC(=O)NCC2(N3CCOCC3)CCCCCC2)CCC1=O
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)NCC2(CCCCCC2)N2CCOCC2)CCC(=O)N1
• InChI: InChI=1S/C27H41N3O3S/c1-34-23-8-6-22(7-9-23)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: XPKCOYXGKLLKLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.251568
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2926836
• LogD (pH = 7.4): 2.9854379
• Log P: 3.4334207
• 摩尔折射率: 138.8005 cm^3
• 极化性: 54.49178 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 4.3
• LOG S: -3.35
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 8