5-{3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl}-5-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase编号: 442152
• 分子式: C27H33N3O4S
• 平均质量: 495.63362
• 单一同位素质量: 495.21917755
• SMILES: C(=O)(N1CCN(C(=O)CCC2(NC(=O)CC2)Cc2ccc(SC)cc2)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)CCC1(CCC(=O)N1)Cc1ccc(cc1)SC
• InChI: InChI=1S/C27H33N3O4S/c1-34-22-5-3-4-21(18-22)26(33)30-16-14-29(15-17-30)25(32)11-13-27(12-10-24(31)28-27)19-20-6-8-23(35-2)9-7-20/h3-9,18H,10-17,19H2,1-2H3,(H,28,31)
• InChIKey: COEJPMHKTKVTSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl}-5-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC传统名: 5-{3-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-oxopropyl}-5-{[4-(methylsulfanyl)phenyl]methyl}pyrrolidin-2-one
• 别名: 5-{3-[4-(3-methoxybenzoyl)-1-piperazinyl]-3-oxopropyl}-5-[4-(methylthio)benzyl]-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.13161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4598615
• LogD (pH = 7.4): 2.4598618
• Log P: 2.4598618
• 摩尔折射率: 138.5538 cm^3
• 极化性: 53.22077 Å^3
• 极化表面积: 78.95 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: 1
• Log P: 3.0
• LOG S: -3.57
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 6