2-ethyl-7-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-2,7-diazaspiro[4.4]nonane

• ChemBase编号: 648084
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1c2c(nc(c1N1CC3(CN(CC3)CC)CC1)N1CCCCC1)non2
• Canonical SMILES: CCN1CCC2(C1)CCN(C2)c1nc2nonc2nc1N1CCCCC1
• InChI: InChI=1S/C18H27N7O/c1-2-23-10-6-18(12-23)7-11-25(13-18)17-16(24-8-4-3-5-9-24)19-14-15(20-17)22-26-21-14/h2-13H2,1H3
• InChIKey: LQRVNNNNSVIPQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-7-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-2,7-diazaspiro[4.4]nonane
• IUPAC传统名: 2-ethyl-7-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-2,7-diazaspiro[4.4]nonane
• 别名: 5-(7-ethyl-2,7-diazaspiro[4.4]non-2-yl)-6-(1-piperidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.0151669
• LogD (pH = 7.4): 0.5031786
• Log P: 2.2533233
• 摩尔折射率: 105.522 cm^3
• 极化性: 37.293896 Å^3
• 极化表面积: 74.42 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: 6
• 质子供体: 0
• Log P: 4.5
• LOG S: -2.54
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 2