4-[3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanoyl]piperazin-2-one

• ChemBase编号: 753979
• 分子式: C19H25N3O3S
• 平均质量: 375.4851
• 单一同位素质量: 375.16166268
• SMILES: N1(C(=O)CCC2(NC(=O)CC2)Cc2ccc(SC)cc2)CC(=O)NCC1
• Canonical SMILES: CSc1ccc(cc1)CC1(CCC(=O)N2CCNC(=O)C2)CCC(=O)N1
• InChI: InChI=1S/C19H25N3O3S/c1-26-15-4-2-14(3-5-15)12-19(8-6-16(23)21-19)9-7-18(25)22-11-10-20-17(24)13-22/h2-5H,6-13H2,1H3,(H,20,24)(H,21,23)
• InChIKey: AIMBZGSNBZGIDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanoyl]piperazin-2-one
• IUPAC传统名: 4-[3-(2-{[4-(methylsulfanyl)phenyl]methyl}-5-oxopyrrolidin-2-yl)propanoyl]piperazin-2-one
• 别名: 4-(3-{2-[4-(methylthio)benzyl]-5-oxo-2-pyrrolidinyl}propanoyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.795187
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.41253635
• LogD (pH = 7.4): 0.41253638
• Log P: 0.41253653
• 摩尔折射率: 101.9333 cm^3
• 极化性: 39.49733 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -0.26
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5