1-(3,5-dimethylphenyl)-4-{2-oxo-1-oxaspiro[4.4]nonane-4-carbonyl}piperazin-2-one

• ChemBase编号: 731820
• 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(c3cc(cc(c3)C)C)CC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCN(C(=O)C1)c1cc(C)cc(c1)C
• InChI: InChI=1S/C21H26N2O4/c1-14-9-15(2)11-16(10-14)23-8-7-22(13-18(23)24)20(26)17-12-19(25)27-21(17)5-3-4-6-21/h9-11,17H,3-8,12-13H2,1-2H3
• InChIKey: CDCQTBMHKKKGET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-{2-oxo-1-oxaspiro[4.4]nonane-4-carbonyl}piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-{2-oxo-1-oxaspiro[4.4]nonane-4-carbonyl}piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-[(2-oxo-1-oxaspiro[4.4]non-4-yl)carbonyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.30137
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0787525
• LogD (pH = 7.4): 2.0787525
• Log P: 2.0787525
• 摩尔折射率: 99.9036 cm^3
• 极化性: 38.80743 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: 1.74
• LOG S: -3.39
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 2