9-[(2-ethylpyrimidin-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane

• ChemBase编号: 734316
• 分子式: C15H23N3O
• 平均质量: 261.36262
• 单一同位素质量: 261.18411237
• SMILES: N1(CC2(OCC1)CCCC2)Cc1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)CN1CCOC2(C1)CCCC2
• InChI: InChI=1S/C15H23N3O/c1-2-14-16-8-5-13(17-14)11-18-9-10-19-15(12-18)6-3-4-7-15/h5,8H,2-4,6-7,9-12H2,1H3
• InChIKey: KWROQAURFCYXHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(2-ethylpyrimidin-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane
• IUPAC传统名: 9-[(2-ethylpyrimidin-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane
• 别名: 9-[(2-ethylpyrimidin-4-yl)methyl]-6-oxa-9-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.361709
• LogD (pH = 7.4): 2.0608444
• Log P: 2.0836115
• 摩尔折射率: 75.3714 cm^3
• 极化性: 29.475712 Å^3
• 极化表面积: 38.25 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: 0.95
• LOG S: -0.91
• 极化表面积: 38.25 Å^2
• 可自由旋转的化学键: 3