5-methoxy-9-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-1-oxa-9-azaspiro[5.5]undecane

• ChemBase编号: 496095
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(c2c(nc(n1)C)nccc2)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)c1nc(C)nc2c1cccn2
• InChI: InChI=1S/C18H24N4O2/c1-13-20-16-14(5-3-9-19-16)17(21-13)22-10-7-18(8-11-22)15(23-2)6-4-12-24-18/h3,5,9,15H,4,6-8,10-12H2,1-2H3
• InChIKey: HHGXCOHMBHKMPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methoxy-9-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-1-oxa-9-azaspiro[5.5]undecane
• IUPAC传统名: 5-methoxy-9-{2-methylpyrido[2,3-d]pyrimidin-4-yl}-1-oxa-9-azaspiro[5.5]undecane
• 别名: 5-methoxy-9-(2-methylpyrido[2,3-d]pyrimidin-4-yl)-1-oxa-9-azaspiro[5.5]undecane

理论计算性质

Provided by Chembridge

• LOG S: -1.74
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 5
• 质子供体: 0
• Log P: 0.17

JChem

• 摩尔折射率: 94.2027 cm^3
• 极化性: 35.7299 Å^3
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.9612858
• LogD (pH = 7.4): 1.9613345
• Log P: 1.9613351