8-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-1-oxa-8-azaspiro[4.5]decane

• ChemBase编号: 765759
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: C(=O)(N1CCC2(OCCC2)CC1)c1cnc(nc1)c1ccncc1
• Canonical SMILES: O=C(c1cnc(nc1)c1ccncc1)N1CCC2(CC1)CCCO2
• InChI: InChI=1S/C18H20N4O2/c23-17(22-9-5-18(6-10-22)4-1-11-24-18)15-12-20-16(21-13-15)14-2-7-19-8-3-14/h2-3,7-8,12-13H,1,4-6,9-11H2
• InChIKey: MIZLUEPBHUMFAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• IUPAC传统名: 8-[2-(pyridin-4-yl)pyrimidine-5-carbonyl]-1-oxa-8-azaspiro[4.5]decane
• 别名: 8-{[2-(4-pyridinyl)-5-pyrimidinyl]carbonyl}-1-oxa-8-azaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5056568
• LogD (pH = 7.4): 0.5075769
• Log P: 0.50760144
• 摩尔折射率: 100.7544 cm^3
• 极化性: 34.726803 Å^3
• 极化表面积: 68.21 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: -0.11
• LOG S: -2.78
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 2