7-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1-oxa-7-azaspiro[3.5]nonane

• ChemBase编号: 621364
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c1(nc(c2c(nc(cc2)C)C)ccn1)N1CCC2(OCC2)CC1
• Canonical SMILES: Cc1nc(C)ccc1c1ccnc(n1)N1CCC2(CC1)CCO2
• InChI: InChI=1S/C18H22N4O/c1-13-3-4-15(14(2)20-13)16-5-9-19-17(21-16)22-10-6-18(7-11-22)8-12-23-18/h3-5,9H,6-8,10-12H2,1-2H3
• InChIKey: YIOHPLFYJHAKGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1-oxa-7-azaspiro[3.5]nonane
• IUPAC传统名: 7-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1-oxa-7-azaspiro[3.5]nonane
• 别名: 7-[4-(2,6-dimethylpyridin-3-yl)pyrimidin-2-yl]-1-oxa-7-azaspiro[3.5]nonane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1997308
• LogD (pH = 7.4): 1.6767049
• Log P: 1.6880985
• 摩尔折射率: 90.1487 cm^3
• 极化性: 35.391296 Å^3
• 极化表面积: 51.14 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: 4
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.73
• 极化表面积: 51.14 Å^2
• 可自由旋转的化学键: 2