7-(2,2-dimethylpropyl)-2-[(trimethylpyrazin-2-yl)methyl]-2,7-diazaspiro[4.5]decane

• ChemBase编号: 429328
• 分子式: C21H36N4
• 平均质量: 344.53734
• 单一同位素质量: 344.29399717
• SMILES: n1c(c(nc(c1C)C)C)CN1CC2(CN(CC(C)(C)C)CCC2)CC1
• Canonical SMILES: Cc1nc(C)c(nc1CN1CCC2(C1)CCCN(C2)CC(C)(C)C)C
• InChI: InChI=1S/C21H36N4/c1-16-17(2)23-19(18(3)22-16)12-24-11-9-21(14-24)8-7-10-25(15-21)13-20(4,5)6/h7-15H2,1-6H3
• InChIKey: IZQDRXMFMLNNNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-2-[(trimethylpyrazin-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• IUPAC传统名: 7-(2,2-dimethylpropyl)-2-[(trimethylpyrazin-2-yl)methyl]-2,7-diazaspiro[4.5]decane
• 别名: 7-(2,2-dimethylpropyl)-2-[(3,5,6-trimethyl-2-pyrazinyl)methyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.2743418
• LogD (pH = 7.4): -0.6436692
• Log P: 2.1249664
• 摩尔折射率: 104.4631 cm^3
• 极化性: 41.22857 Å^3
• 极化表面积: 32.26 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: 3.69
• LOG S: -2.39
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4