8-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 700363
• 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)CN(Cc1cn(nc1)CC)CCC2)Cc1ncc(nc1)C
• Canonical SMILES: CCn1ncc(c1)CN1CCCC2(C1)CCC(=O)N(C2)Cc1ncc(nc1)C
• InChI: InChI=1S/C21H30N6O/c1-3-27-13-18(10-24-27)12-25-8-4-6-21(15-25)7-5-20(28)26(16-21)14-19-11-22-17(2)9-23-19/h9-11,13H,3-8,12,14-16H2,1-2H3
• InChIKey: VYMFRBXRZZPPRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 8-[(1-ethylpyrazol-4-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 8-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-[(5-methylpyrazin-2-yl)methyl]-2,8-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): -2.3372083
• LogD (pH = 7.4): -0.56426895
• Log P: 0.24173172
• 摩尔折射率: 119.6289 cm^3
• 极化性: 41.836666 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: 0.17
• LOG S: -3.44
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5