4-(2,6-dimethylpyrimidine-4-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 419591
• 分子式: C17H27N5O
• 平均质量: 317.42918
• 单一同位素质量: 317.22156051
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC2(N(CC1)C)CCN(CC2)C
• Canonical SMILES: CN1CCC2(CC1)CN(CCN2C)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C17H27N5O/c1-13-11-15(19-14(2)18-13)16(23)22-10-9-21(4)17(12-22)5-7-20(3)8-6-17/h11H,5-10,12H2,1-4H3
• InChIKey: UGDNRLJTNABDNX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,6-dimethylpyrimidine-4-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 4-(2,6-dimethylpyrimidine-4-carbonyl)-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane
• 别名: 4-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-1,9-dimethyl-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.701833
• LogD (pH = 7.4): -1.524804
• Log P: 0.05807158
• 摩尔折射率: 91.8288 cm^3
• 极化性: 34.920807 Å^3
• 极化表面积: 52.57 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: 5
• 质子供体: 0
• Log P: 0.62
• LOG S: -2.04
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1