1-(4-methylphenyl)-4-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}piperazin-2-one

• ChemBase编号: 646368
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)C2(OC(=O)C1)CCCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCCC2)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C21H26N2O4/c1-15-5-7-16(8-6-15)23-12-11-22(14-18(23)24)20(26)17-13-19(25)27-21(17)9-3-2-4-10-21/h5-8,17H,2-4,9-14H2,1H3
• InChIKey: DRRRKQFUAPOBIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}piperazin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-[(2-oxo-1-oxaspiro[4.5]dec-4-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.305045
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0098996
• LogD (pH = 7.4): 2.0098999
• Log P: 2.0098999
• 摩尔折射率: 99.4634 cm^3
• 极化性: 38.882305 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.85
• LOG S: -3.48
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2