5-{3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-3-oxopropyl}-5-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 319543
• 分子式: C25H32N4O3S
• 平均质量: 468.61158
• 单一同位素质量: 468.2195119
• SMILES: c1(C(=O)C2CN(C(=O)CCC3(NC(=O)CC3)Cc3ccc(SC)cc3)CCC2)n(ccn1)C
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)N2CCCC(C2)C(=O)c2nccn2C)CCC(=O)N1
• InChI: InChI=1S/C25H32N4O3S/c1-28-15-13-26-24(28)23(32)19-4-3-14-29(17-19)22(31)10-12-25(11-9-21(30)27-25)16-18-5-7-20(33-2)8-6-18/h5-8,13,15,19H,3-4,9-12,14,16-17H2,1-2H3,(H,27,30)
• InChIKey: BFIOJBUHIZLQBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]-3-oxopropyl}-5-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{3-[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]-3-oxopropyl}-5-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 5-(3-{3-[(1-methyl-1H-imidazol-2-yl)carbonyl]-1-piperidinyl}-3-oxopropyl)-5-[4-(methylthio)benzyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.029332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1391613
• LogD (pH = 7.4): 2.1551445
• Log P: 2.1553528
• 摩尔折射率: 130.4725 cm^3
• 极化性: 50.195503 Å^3
• 极化表面积: 84.3 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: 5
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.67
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 7