2-(2-methoxyethyl)-9-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 694862
• 分子式: C20H32N4O2
• 平均质量: 360.49368
• 单一同位素质量: 360.25252628
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCOC)CC2)cc(nc1C(C)C)C
• Canonical SMILES: COCCN1CC2(CCN(CC2)c2cc(C)nc(n2)C(C)C)CCC1=O
• InChI: InChI=1S/C20H32N4O2/c1-15(2)19-21-16(3)13-17(22-19)23-9-7-20(8-10-23)6-5-18(25)24(14-20)11-12-26-4/h13,15H,5-12,14H2,1-4H3
• InChIKey: ZWPLLUHFNRANQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-9-[6-methyl-2-(propan-2-yl)pyrimidin-4-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(2-isopropyl-6-methylpyrimidin-4-yl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(2-isopropyl-6-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): 1.442225
• LogD (pH = 7.4): 2.5450306
• Log P: 2.6187696
• 摩尔折射率: 104.0873 cm^3
• 极化性: 39.432983 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: 1.94
• LOG S: -3.48
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5