2-[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]-7-ethyl-2,7-diazaspiro[4.4]nonane

• ChemBase编号: 574494
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nc(c2c(cc(cc2)OC)OC)cnn1)N1CC2(CN(CC2)CC)CC1
• Canonical SMILES: CCN1CCC2(C1)CCN(C2)c1nncc(n1)c1ccc(cc1OC)OC
• InChI: InChI=1S/C20H27N5O2/c1-4-24-9-7-20(13-24)8-10-25(14-20)19-22-17(12-21-23-19)16-6-5-15(26-2)11-18(16)27-3/h5-6,11-12H,4,7-10,13-14H2,1-3H3
• InChIKey: SFLWDIVMGYRPLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]-7-ethyl-2,7-diazaspiro[4.4]nonane
• IUPAC传统名: 2-[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]-7-ethyl-2,7-diazaspiro[4.4]nonane
• 别名: 2-[5-(2,4-dimethoxyphenyl)-1,2,4-triazin-3-yl]-7-ethyl-2,7-diazaspiro[4.4]nonane

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.2089584
• LogD (pH = 7.4): 0.34037027
• Log P: 2.0345502
• 摩尔折射率: 107.58 cm^3
• 极化性: 41.429436 Å^3
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.44
• 极化表面积: 63.61 Å^2
• 可自由旋转的化学键: 2