7-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-2-oxa-7-azaspiro[4.5]decane

• ChemBase编号: 397503
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1(C(=O)c2cnc(nc2)c2cnccc2)CC2(COCC2)CCC1
• Canonical SMILES: O=C(c1cnc(nc1)c1cccnc1)N1CCCC2(C1)COCC2
• InChI: InChI=1S/C18H20N4O2/c23-17(22-7-2-4-18(12-22)5-8-24-13-18)15-10-20-16(21-11-15)14-3-1-6-19-9-14/h1,3,6,9-11H,2,4-5,7-8,12-13H2
• InChIKey: UTSMWKOCIRMBOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-2-oxa-7-azaspiro[4.5]decane
• IUPAC传统名: 7-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-2-oxa-7-azaspiro[4.5]decane
• 别名: 7-[(2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-2-oxa-7-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): 0.85951406
• LogD (pH = 7.4): 0.8677233
• Log P: 0.86782914
• 摩尔折射率: 100.6543 cm^3
• 极化性: 34.728455 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: -0.05
• LOG S: -2.08
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 2