2-ethyl-8-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 707985
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CC2(CN(C(=O)CC2)CC)CCC1
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)c2nn3c(n2)nccc3)CCC1=O
• InChI: InChI=1S/C17H22N6O2/c1-2-21-11-17(7-5-13(21)24)6-3-9-22(12-17)15(25)14-19-16-18-8-4-10-23(16)20-14/h4,8,10H,2-3,5-7,9,11-12H2,1H3
• InChIKey: YIIFIKSJRCQCKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-8-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-ethyl-8-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-ethyl-8-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.8009632
• LogD (pH = 7.4): 0.8009634
• Log P: 0.8009634
• 摩尔折射率: 103.8943 cm^3
• 极化性: 34.440784 Å^3
• 极化表面积: 83.7 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: 5
• 质子供体: 0
• Log P: -0.4
• LOG S: -2.67
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 2