9-(2,6-dimethylpyrimidine-4-carbonyl)-3-methyl-3,9-diazaspiro[5.6]dodecane

• ChemBase编号: 373213
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c1(C(=O)N2CCC3(CCN(CC3)C)CCC2)nc(nc(c1)C)C
• Canonical SMILES: CN1CCC2(CC1)CCCN(CC2)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C18H28N4O/c1-14-13-16(20-15(2)19-14)17(23)22-9-4-5-18(8-12-22)6-10-21(3)11-7-18/h13H,4-12H2,1-3H3
• InChIKey: XUHQDVFMXVSCEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,6-dimethylpyrimidine-4-carbonyl)-3-methyl-3,9-diazaspiro[5.6]dodecane
• IUPAC传统名: 9-(2,6-dimethylpyrimidine-4-carbonyl)-3-methyl-3,9-diazaspiro[5.6]dodecane
• 别名: 9-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-3-methyl-3,9-diazaspiro[5.6]dodecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.0712335
• LogD (pH = 7.4): -1.0533005
• Log P: 1.5146301
• 摩尔折射率: 92.7296 cm^3
• 极化性: 35.23332 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.34
• LOG S: -2.65
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 1