9-(5,6-dimethylpyrimidin-4-yl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 316618
• 分子式: C18H28N4O2
• 平均质量: 332.44052
• 单一同位素质量: 332.22122616
• SMILES: c1(c(c(ncn1)C)C)N1CCC2(CN(C(=O)CC2)CCOC)CC1
• Canonical SMILES: COCCN1CC2(CCN(CC2)c2ncnc(c2C)C)CCC1=O
• InChI: InChI=1S/C18H28N4O2/c1-14-15(2)19-13-20-17(14)21-8-6-18(7-9-21)5-4-16(23)22(12-18)10-11-24-3/h13H,4-12H2,1-3H3
• InChIKey: UORXMAMMGSXBLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5,6-dimethylpyrimidin-4-yl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5,6-dimethylpyrimidin-4-yl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5,6-dimethylpyrimidin-4-yl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7591363
• LogD (pH = 7.4): 1.2236127
• Log P: 1.2345963
• 摩尔折射率: 95.3027 cm^3
• 极化性: 35.757893 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.68
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4