1,4-dimethyl-9-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecane

• ChemBase编号: 620499
• 分子式: C21H31N5
• 平均质量: 353.50434
• 单一同位素质量: 353.25794602
• SMILES: C12(N(CCN(C1)C)C)CCN(Cc1c(Cn3nccc3)cccc1)CC2
• Canonical SMILES: CN1CCN(C2(C1)CCN(CC2)Cc1ccccc1Cn1cccn1)C
• InChI: InChI=1S/C21H31N5/c1-23-14-15-24(2)21(18-23)8-12-25(13-9-21)16-19-6-3-4-7-20(19)17-26-11-5-10-22-26/h3-7,10-11H,8-9,12-18H2,1-2H3
• InChIKey: CPOJDTNWUTXFDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,4-dimethyl-9-{[2-(1H-pyrazol-1-ylmethyl)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecane
• IUPAC传统名: 1,4-dimethyl-9-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}-1,4,9-triazaspiro[5.5]undecane
• 别名: 1,4-dimethyl-9-[2-(1H-pyrazol-1-ylmethyl)benzyl]-1,4,9-triazaspiro[5.5]undecane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -4.188833
• LogD (pH = 7.4): -1.0094179
• Log P: 1.8646702
• 摩尔折射率: 119.5075 cm^3
• 极化性: 41.89518 Å^3
• 极化表面积: 27.54 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: 4
• 质子供体: 0
• Log P: 1.5
• LOG S: -2.05
• 极化表面积: 27.54 Å^2
• 可自由旋转的化学键: 4