5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidin-2-one

• ChemBase编号: 632903
• 分子式: C16H24N4O3S
• 平均质量: 352.45176
• 单一同位素质量: 352.15691165
• SMILES: n1c(C2CN(C(=O)CC2)CCCN2C(=O)CCC2)onc1CSC
• Canonical SMILES: CSCc1noc(n1)C1CCC(=O)N(C1)CCCN1CCCC1=O
• InChI: InChI=1S/C16H24N4O3S/c1-24-11-13-17-16(23-18-13)12-5-6-15(22)20(10-12)9-3-8-19-7-2-4-14(19)21/h12H,2-11H2,1H3
• InChIKey: CYBDIJMZUZBGSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidin-2-one
• IUPAC传统名: 5-{3-[(methylsulfanyl)methyl]-1,2,4-oxadiazol-5-yl}-1-[3-(2-oxopyrrolidin-1-yl)propyl]piperidin-2-one
• 别名: 5-{3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}-1-[3-(2-oxo-1-pyrrolidinyl)propyl]-2-piperidinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.32259324
• LogD (pH = 7.4): 0.32259342
• Log P: 0.32259342
• 摩尔折射率: 93.4682 cm^3
• 极化性: 35.320324 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.06
• LOG S: -3.03
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7