2-[(5-methylpyrazin-2-yl)methyl]-9-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 794844
• 分子式: C20H26N6O
• 平均质量: 366.46004
• 单一同位素质量: 366.21680948
• SMILES: N1(C(=O)CCC2(C1)CCN(c1cc(ncn1)C)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)c1ncnc(c1)C
• InChI: InChI=1S/C20H26N6O/c1-15-9-18(24-14-23-15)25-7-5-20(6-8-25)4-3-19(27)26(13-20)12-17-11-21-16(2)10-22-17/h9-11,14H,3-8,12-13H2,1-2H3
• InChIKey: UBDQYSROTQHZKK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(6-methylpyrimidin-4-yl)-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-(6-methylpyrimidin-4-yl)-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): -0.3119809
• LogD (pH = 7.4): 0.25447574
• Log P: 0.27012068
• 摩尔折射率: 103.5861 cm^3
• 极化性: 39.17856 Å^3
• 极化表面积: 75.11 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: 5
• 质子供体: 0
• Log P: 0.38
• LOG S: -2.2
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3