4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one

• ChemBase编号: 820666
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: C1(C(=O)N2CCN(c3ncccn3)CC2)C2(OC(=O)C1)CCCC2
• Canonical SMILES: O=C(C1CC(=O)OC21CCCC2)N1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C17H22N4O3/c22-14-12-13(17(24-14)4-1-2-5-17)15(23)20-8-10-21(11-9-20)16-18-6-3-7-19-16/h3,6-7,13H,1-2,4-5,8-12H2
• InChIKey: DFBBLKOWSMVRRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• IUPAC传统名: 4-[4-(pyrimidin-2-yl)piperazine-1-carbonyl]-1-oxaspiro[4.4]nonan-2-one
• 别名: 4-[(4-pyrimidin-2-ylpiperazin-1-yl)carbonyl]-1-oxaspiro[4.4]nonan-2-one

理论计算性质

JChem

• Acid pKa: 18.24652
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9384792
• LogD (pH = 7.4): 0.9405721
• Log P: 0.94059885
• 摩尔折射率: 87.4713 cm^3
• 极化性: 33.465374 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 0.74
• LOG S: -2.24
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 2