9-(5,6-dimethylpyrimidin-4-yl)-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 507188
• 分子式: C14H21N3O
• 平均质量: 247.33604
• 单一同位素质量: 247.16846231
• SMILES: c1(N2CC3(OCC2)CCCC3)c(c(ncn1)C)C
• Canonical SMILES: Cc1ncnc(c1C)N1CCOC2(C1)CCCC2
• InChI: InChI=1S/C14H21N3O/c1-11-12(2)15-10-16-13(11)17-7-8-18-14(9-17)5-3-4-6-14/h10H,3-9H2,1-2H3
• InChIKey: UAQUDVYDZNSIEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5,6-dimethylpyrimidin-4-yl)-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-(5,6-dimethylpyrimidin-4-yl)-6-oxa-9-azaspiro[4.5]decane
• 别名: 9-(5,6-dimethylpyrimidin-4-yl)-6-oxa-9-azaspiro[4.5]decane

理论计算性质

JChem

• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0107934
• LogD (pH = 7.4): 2.4471002
• Log P: 2.4569986
• 摩尔折射率: 72.4744 cm^3
• 极化性: 27.170277 Å^3

Provided by Chembridge

• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 1
• 质子受体: 3
• 质子供体: 0
• Log P: 2.04
• LOG S: -3.2