4-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 358524
• 分子式: C21H28N2O3
• 平均质量: 356.45862
• 单一同位素质量: 356.20999277
• SMILES: C1(C(=O)N2CCN(Cc3c(C)cccc3)CC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C21H28N2O3/c1-16-6-2-3-7-17(16)15-22-10-12-23(13-11-22)20(25)18-14-19(24)26-21(18)8-4-5-9-21/h2-3,6-7,18H,4-5,8-15H2,1H3
• InChIKey: PMCDSJZOYBSEMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-{4-[(2-methylphenyl)methyl]piperazine-1-carbonyl}-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-{[4-(2-methylbenzyl)-1-piperazinyl]carbonyl}-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 18.246775
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.7879532
• LogD (pH = 7.4): 2.302234
• Log P: 2.5320976
• 摩尔折射率: 100.0163 cm^3
• 极化性: 39.186333 Å^3
• 极化表面积: 49.85 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: 1.99
• LOG S: -3.5
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3