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

• ChemBase编号: 442141
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: c1(nc(ncc1CC)C)N1CCC2(CN(C(=O)CC2)CCOC)CC1
• Canonical SMILES: COCCN1CC2(CCN(CC2)c2nc(C)ncc2CC)CCC1=O
• InChI: InChI=1S/C19H30N4O2/c1-4-16-13-20-15(2)21-18(16)22-9-7-19(8-10-22)6-5-17(24)23(14-19)11-12-25-3/h13H,4-12,14H2,1-3H3
• InChIKey: GXURSRZCMFPTNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(5-ethyl-2-methylpyrimidin-4-yl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(5-ethyl-2-methylpyrimidin-4-yl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(5-ethyl-2-methylpyrimidin-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): 1.4896153
• LogD (pH = 7.4): 2.13243
• Log P: 2.1524565
• 摩尔折射率: 99.9366 cm^3
• 极化性: 37.596134 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.08
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5