2-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 337958
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1c(n[nH]c1CN1C(=O)CCC2(C1)CCNCC2)c1ccncc1
• Canonical SMILES: O=C1CCC2(CN1Cc1[nH]nc(n1)c1ccncc1)CCNCC2
• InChI: InChI=1S/C17H22N6O/c24-15-1-4-17(5-9-19-10-6-17)12-23(15)11-14-20-16(22-21-14)13-2-7-18-8-3-13/h2-3,7-8,19H,1,4-6,9-12H2,(H,20,21,22)
• InChIKey: QHMIUXZVYWGVNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-{[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• Acid pKa: 7.748152
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8518589
• LogD (pH = 7.4): -1.7625064
• Log P: -1.281522
• 摩尔折射率: 101.9108 cm^3
• 极化性: 35.326347 Å^3
• 极化表面积: 86.8 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: 5
• 质子供体: 2
• Log P: 0.5
• LOG S: -2.01
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3