8-(2,6-dimethylpyrimidine-4-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 588416
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)c2nc(nc(c2)C)C)CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)c2cc(C)nc(n2)C)CCC1=O
• InChI: InChI=1S/C19H28N4O3/c1-14-11-16(21-15(2)20-14)18(25)23-8-4-6-19(13-23)7-5-17(24)22(12-19)9-10-26-3/h11H,4-10,12-13H2,1-3H3
• InChIKey: XJTSQBZFBFAYGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(2,6-dimethylpyrimidine-4-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-(2,6-dimethylpyrimidine-4-carbonyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(2,6-dimethylpyrimidin-4-yl)carbonyl]-2-(2-methoxyethyl)-2,8-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): 0.38615322
• LogD (pH = 7.4): 0.38625675
• Log P: 0.38625807
• 摩尔折射率: 98.4896 cm^3
• 极化性: 37.492287 Å^3
• 极化表面积: 75.63 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: 5
• 质子供体: 0
• Log P: 0.1
• LOG S: -3.22
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4