2-ethyl-4-phenyl-9-(1H-1,2,4-triazole-5-carbonyl)-2,9-diazaspiro[5.5]undecane

• ChemBase编号: 759933
• 分子式: C20H27N5O
• 平均质量: 353.46128
• 单一同位素质量: 353.22156051
• SMILES: c1(C(=O)N2CCC3(CC(CN(C3)CC)c3ccccc3)CC2)ncn[nH]1
• Canonical SMILES: CCN1CC(CC2(C1)CCN(CC2)C(=O)c1ncn[nH]1)c1ccccc1
• InChI: InChI=1S/C20H27N5O/c1-2-24-13-17(16-6-4-3-5-7-16)12-20(14-24)8-10-25(11-9-20)19(26)18-21-15-22-23-18/h3-7,15,17H,2,8-14H2,1H3,(H,21,22,23)
• InChIKey: KOPYQXIVVHCWPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-phenyl-9-(1H-1,2,4-triazole-5-carbonyl)-2,9-diazaspiro[5.5]undecane
• IUPAC传统名: 2-ethyl-4-phenyl-9-(2H-1,2,4-triazole-3-carbonyl)-2,9-diazaspiro[5.5]undecane
• 别名: 2-ethyl-4-phenyl-9-(1H-1,2,4-triazol-5-ylcarbonyl)-2,9-diazaspiro[5.5]undecane

理论计算性质

JChem

• Acid pKa: 6.165478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.73096603
• LogD (pH = 7.4): -0.059493266
• Log P: -0.03125532
• 摩尔折射率: 104.1203 cm^3
• 极化性: 38.94278 Å^3
• 极化表面积: 65.12 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: 1
• Log P: 1.8
• LOG S: -3.31
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 3