8-[6-(methoxymethyl)pyrimidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol

• ChemBase编号: 481773
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(N2CCC3(OCC(C3)O)CC2)cc(ncn1)COC
• Canonical SMILES: COCc1ncnc(c1)N1CCC2(CC1)OCC(C2)O
• InChI: InChI=1S/C14H21N3O3/c1-19-8-11-6-13(16-10-15-11)17-4-2-14(3-5-17)7-12(18)9-20-14/h6,10,12,18H,2-5,7-9H2,1H3
• InChIKey: CVIOOCMHPBZVRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[6-(methoxymethyl)pyrimidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol
• IUPAC传统名: 8-[6-(methoxymethyl)pyrimidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol
• 别名: 8-[6-(methoxymethyl)pyrimidin-4-yl]-1-oxa-8-azaspiro[4.5]decan-3-ol

理论计算性质

JChem

• Acid pKa: 14.372928
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.16011089
• LogD (pH = 7.4): -0.14762154
• Log P: -0.14745986
• 摩尔折射率: 75.7333 cm^3
• 极化性: 28.674726 Å^3
• 极化表面积: 67.71 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: 5
• 质子供体: 1
• Log P: -0.78
• LOG S: -0.99
• 极化表面积: 67.71 Å^2
• 可自由旋转的化学键: 3