5-({2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 413361
• 分子式: C22H28N6O
• 平均质量: 392.49732
• 单一同位素质量: 392.23245955
• SMILES: n12c(ncn2)[nH]c(cc1=O)CN1CCC2(CC(CN(C2)C)c2ccccc2)CC1
• Canonical SMILES: CN1CC(CC2(C1)CCN(CC2)Cc1cc(=O)n2c([nH]1)ncn2)c1ccccc1
• InChI: InChI=1S/C22H28N6O/c1-26-13-18(17-5-3-2-4-6-17)12-22(15-26)7-9-27(10-8-22)14-19-11-20(29)28-21(25-19)23-16-24-28/h2-6,11,16,18H,7-10,12-15H2,1H3,(H,23,24,25)
• InChIKey: HYJHPOPCJBXVKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 5-({2-methyl-4-phenyl-2,9-diazaspiro[5.5]undecan-9-yl}methyl)-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 5-[(2-methyl-4-phenyl-2,9-diazaspiro[5.5]undec-9-yl)methyl][1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 10.48986
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2532897
• LogD (pH = 7.4): -0.40554842
• Log P: 1.9199879
• 摩尔折射率: 117.4138 cm^3
• 极化性: 43.369587 Å^3

Provided by Chembridge

• 极化表面积: 69.53 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 1
• Log P: 2.86
• LOG S: -3.5