1-(4-methylphenyl)-4-{2-oxo-1-oxaspiro[4.4]nonane-4-carbonyl}piperazin-2-one

• ChemBase编号: 747526
• 分子式: C20H24N2O4
• 平均质量: 356.41556
• 单一同位素质量: 356.17360726
• SMILES: C1(C(=O)N2CC(=O)N(CC2)c2ccc(cc2)C)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCN(C(=O)C1)c1ccc(cc1)C
• InChI: InChI=1S/C20H24N2O4/c1-14-4-6-15(7-5-14)22-11-10-21(13-17(22)23)19(25)16-12-18(24)26-20(16)8-2-3-9-20/h4-7,16H,2-3,8-13H2,1H3
• InChIKey: LAECTUDBDCUVRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-{2-oxo-1-oxaspiro[4.4]nonane-4-carbonyl}piperazin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-{2-oxo-1-oxaspiro[4.4]nonane-4-carbonyl}piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-[(2-oxo-1-oxaspiro[4.4]non-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): 1.5653311
• LogD (pH = 7.4): 1.5653311
• Log P: 1.5653311
• 摩尔折射率: 94.8624 cm^3
• 极化性: 37.046898 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: 1.28
• LOG S: -2.89
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2