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

• ChemBase编号: 820131
• 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(Cc3ccc(cc3)C)CC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCN(C(=O)C1)Cc1ccc(cc1)C
• InChI: InChI=1S/C21H26N2O4/c1-15-4-6-16(7-5-15)13-22-10-11-23(14-18(22)24)20(26)17-12-19(25)27-21(17)8-2-3-9-21/h4-7,17H,2-3,8-14H2,1H3
• InChIKey: QCCNABRLTGCCLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.15718
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6318457
• LogD (pH = 7.4): 1.6318457
• Log P: 1.6318457
• 摩尔折射率: 99.6974 cm^3
• 极化性: 38.892166 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.97
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 3