9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 844388
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: N1(C(=O)CCC2(C1)CCN(CCc1cn(nc1)C)CC2)Cc1ncc(nc1)C
• Canonical SMILES: O=C1CCC2(CN1Cc1cnc(cn1)C)CCN(CC2)CCc1cnn(c1)C
• InChI: InChI=1S/C21H30N6O/c1-17-11-23-19(13-22-17)15-27-16-21(5-3-20(27)28)6-9-26(10-7-21)8-4-18-12-24-25(2)14-18/h11-14H,3-10,15-16H2,1-2H3
• InChIKey: WQUZXGMWOAWVHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(1-methylpyrazol-4-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(5-methylpyrazin-2-yl)methyl]-9-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-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): -3.1460783
• LogD (pH = 7.4): -1.5209372
• Log P: 0.01767751
• 摩尔折射率: 119.7893 cm^3
• 极化性: 41.762676 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 0.03
• LOG S: -3.32
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5