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

• ChemBase编号: 326720
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nc(cnc1C)C)CC2)Cc1ncc(nc1)C
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCC1=O)CCN(CC2)c1nc(C)cnc1C
• InChI: InChI=1S/C21H28N6O/c1-15-10-24-18(12-22-15)13-27-14-21(5-4-19(27)28)6-8-26(9-7-21)20-17(3)23-11-16(2)25-20/h10-12H,4-9,13-14H2,1-3H3
• InChIKey: UWIBACGGLDQVFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-(3,6-dimethylpyrazin-2-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-(3,6-dimethylpyrazin-2-yl)-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-(3,6-dimethylpyrazin-2-yl)-2-[(5-methylpyrazin-2-yl)methyl]-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): -0.110952966
• LogD (pH = 7.4): -0.110351324
• Log P: -0.11034364
• 摩尔折射率: 107.1995 cm^3
• 极化性: 40.944336 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: 1.09
• LOG S: -2.9
• 极化表面积: 75.11 Å^2
• 可自由旋转的化学键: 3