1-{2,7-diazaspiro[4.5]decan-7-yl}-2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethan-1-one

• ChemBase编号: 828665
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: n1c(n[nH]c1CC(=O)N1CC2(CNCC2)CCC1)c1ccncc1
• Canonical SMILES: O=C(N1CCCC2(C1)CNCC2)Cc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C17H22N6O/c24-15(23-9-1-4-17(12-23)5-8-19-11-17)10-14-20-16(22-21-14)13-2-6-18-7-3-13/h2-3,6-7,19H,1,4-5,8-12H2,(H,20,21,22)
• InChIKey: FPJWIQASIUYBKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2,7-diazaspiro[4.5]decan-7-yl}-2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethan-1-one
• IUPAC传统名: 1-{2,7-diazaspiro[4.5]decan-7-yl}-2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethanone
• 别名: 7-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetyl]-2,7-diazaspiro[4.5]decane

理论计算性质

JChem

• Acid pKa: 8.090251
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.6853623
• LogD (pH = 7.4): -1.8613862
• Log P: -1.1217774
• 摩尔折射率: 102.061 cm^3
• 极化性: 35.326736 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: 0.46
• LOG S: -1.97
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3