1-{2-[(1-ethenyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-2-methylpropan-1-one

• ChemBase编号: 733381
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: N1(C(=O)C(C)C)CC2(CN(Cc3cn(nc3)C=C)CC2)CCC1
• Canonical SMILES: C=Cn1ncc(c1)CN1CCC2(C1)CCCN(C2)C(=O)C(C)C
• InChI: InChI=1S/C18H28N4O/c1-4-22-12-16(10-19-22)11-20-9-7-18(13-20)6-5-8-21(14-18)17(23)15(2)3/h4,10,12,15H,1,5-9,11,13-14H2,2-3H3
• InChIKey: GKQYBDCUKLQKEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1-ethenyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-2-methylpropan-1-one
• IUPAC传统名: 1-{2-[(1-ethenylpyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decan-7-yl}-2-methylpropan-1-one
• 别名: 7-isobutyryl-2-[(1-vinyl-1H-pyrazol-4-yl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.8659502
• LogD (pH = 7.4): 0.904919
• Log P: 1.8653758
• 摩尔折射率: 103.4505 cm^3
• 极化性: 35.86577 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 1.71
• LOG S: -2.97
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4