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

• ChemBase编号: 362236
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: c1(c(n(nc1)C)C)CN1CCC2(CN(C(=O)CC2)Cc2ncc(nc2)C)CC1
• Canonical SMILES: Cc1ncc(nc1)CN1CC2(CCN(CC2)Cc2cnn(c2C)C)CCC1=O
• InChI: InChI=1S/C21H30N6O/c1-16-10-23-19(12-22-16)14-27-15-21(5-4-20(27)28)6-8-26(9-7-21)13-18-11-24-25(3)17(18)2/h10-12H,4-9,13-15H2,1-3H3
• InChIKey: OKAFQFQGAIKMPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 9-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 9-[(1,5-dimethylpyrazol-4-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 9-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-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: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.0267131
• LogD (pH = 7.4): -1.2958746
• Log P: -0.07142237
• 摩尔折射率: 120.184 cm^3
• 极化性: 41.75868 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4
• 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: -3.27
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4