2-methyl-8-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane

• ChemBase编号: 461427
• 分子式: C18H25N5
• 平均质量: 311.4246
• 单一同位素质量: 311.21099583
• SMILES: n1(ncnc1)c1ccc(CN2CCC3(CN(CC3)C)CC2)cc1
• Canonical SMILES: CN1CCC2(C1)CCN(CC2)Cc1ccc(cc1)n1cncn1
• InChI: InChI=1S/C18H25N5/c1-21-9-6-18(13-21)7-10-22(11-8-18)12-16-2-4-17(5-3-16)23-15-19-14-20-23/h2-5,14-15H,6-13H2,1H3
• InChIKey: FMMGOHAPDXGJKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-8-{[4-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane
• IUPAC传统名: 2-methyl-8-{[4-(1,2,4-triazol-1-yl)phenyl]methyl}-2,8-diazaspiro[4.5]decane
• 别名: 2-methyl-8-[4-(1H-1,2,4-triazol-1-yl)benzyl]-2,8-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): -4.427161
• LogD (pH = 7.4): -1.5545952
• Log P: 1.7058163
• 摩尔折射率: 95.0721 cm^3
• 极化性: 36.550797 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.18
• LOG S: -2.33
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 3