2-[(5-methylpyrazin-2-yl)methyl]-9-(4-methylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 644603
• 分子式: C21H26N6O2
• 平均质量: 394.47014
• 单一同位素质量: 394.2117241
• SMILES: C(=O)(c1c(ncnc1)C)N1CCC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)C(=O)c1cncnc1C
• InChI: InChI=1S/C21H26N6O2/c1-15-9-24-17(10-23-15)12-27-13-21(4-3-19(27)28)5-7-26(8-6-21)20(29)18-11-22-14-25-16(18)2/h9-11,14H,3-8,12-13H2,1-2H3
• InChIKey: BPVRSKAYOJBZTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(4-methylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(4-methylpyrimidine-5-carbonyl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[(4-methylpyrimidin-5-yl)carbonyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.1344258
• LogD (pH = 7.4): -1.1343888
• Log P: -1.1343883
• 摩尔折射率: 107.7158 cm^3
• 极化性: 40.906395 Å^3
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.31
• LOG S: -2.27
• 极化表面积: 92.18 Å^2
• 可自由旋转的化学键: 3