7-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one

• ChemBase编号: 487483
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: N1(C(=O)CCC2(C1)COCC2)CCN1CCN(c2ncccn2)CC1
• Canonical SMILES: O=C1CCC2(CN1CCN1CCN(CC1)c1ncccn1)COCC2
• InChI: InChI=1S/C18H27N5O2/c24-16-2-3-18(4-13-25-15-18)14-23(16)12-9-21-7-10-22(11-8-21)17-19-5-1-6-20-17/h1,5-6H,2-4,7-15H2
• InChIKey: JTSIZGISONEERC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• IUPAC传统名: 7-{2-[4-(pyrimidin-2-yl)piperazin-1-yl]ethyl}-2-oxa-7-azaspiro[4.5]decan-8-one
• 别名: 7-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-2-oxa-7-azaspiro[4.5]decan-8-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9828656
• LogD (pH = 7.4): 0.15521212
• Log P: 0.23259154
• 摩尔折射率: 96.5976 cm^3
• 极化性: 36.720352 Å^3
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.23
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 4