1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine

• ChemBase编号: 487675
• 分子式: C19H28N6O2
• 平均质量: 372.46462
• 单一同位素质量: 372.22737417
• SMILES: n12c(ncn2)nc(cc1N1CCN(C2CC3(OCC2)CCOCC3)CC1)C
• Canonical SMILES: Cc1cc(N2CCN(CC2)C2CCOC3(C2)CCOCC3)n2c(n1)ncn2
• InChI: InChI=1S/C19H28N6O2/c1-15-12-17(25-18(22-15)20-14-21-25)24-7-5-23(6-8-24)16-2-9-27-19(13-16)3-10-26-11-4-19/h12,14,16H,2-11,13H2,1H3
• InChIKey: XVOXLOUXYFYZTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine
• IUPAC传统名: 1-{1,9-dioxaspiro[5.5]undecan-4-yl}-4-{5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl}piperazine
• 别名: 7-[4-(1,9-dioxaspiro[5.5]undec-4-yl)piperazin-1-yl]-5-methyl[1,2,4]triazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -2.7338798
• LogD (pH = 7.4): -1.0072743
• Log P: 0.23451811
• 摩尔折射率: 114.769 cm^3
• 极化性: 39.110447 Å^3
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.07
• LOG S: -1.96
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 2