9-(2,6-dimethylpyrimidine-4-carbonyl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 662573
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)CC3)CC)CC2)nc(nc(c1)C)C
• Canonical SMILES: CCN1CC2(CCC1=O)CCN(CC2)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C18H26N4O2/c1-4-21-12-18(6-5-16(21)23)7-9-22(10-8-18)17(24)15-11-13(2)19-14(3)20-15/h11H,4-10,12H2,1-3H3
• InChIKey: CJFCHWFTZFMSGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(2,6-dimethylpyrimidine-4-carbonyl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2,6-dimethylpyrimidine-4-carbonyl)-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-2-ethyl-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.70906323
• LogD (pH = 7.4): 0.70916706
• Log P: 0.7091684
• 摩尔折射率: 92.3487 cm^3
• 极化性: 34.938385 Å^3
• 极化表面积: 66.4 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: 0.49
• LOG S: -2.03
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 2