1-({1-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-3-yl}methyl)pyrrolidin-2-one

• ChemBase编号: 404906
• 分子式: C19H27N7O2
• 平均质量: 385.46338
• 单一同位素质量: 385.22262314
• SMILES: n1c2c(nc(c1N1CC(CN3C(=O)CCC3)CCC1)N1CCCCC1)non2
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)c1nc2nonc2nc1N1CCCCC1
• InChI: InChI=1S/C19H27N7O2/c27-15-7-5-10-25(15)12-14-6-4-11-26(13-14)19-18(24-8-2-1-3-9-24)20-16-17(21-19)23-28-22-16/h14H,1-13H2
• InChIKey: ZZDSNWGHFRXORZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-3-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(piperidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-3-yl}methyl)pyrrolidin-2-one
• 别名: 1-({1-[6-(1-piperidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-3-piperidinyl}methyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7761625
• LogD (pH = 7.4): 1.7761626
• Log P: 1.7761626
• 摩尔折射率: 109.9296 cm^3
• 极化性: 38.865 Å^3
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.97
• LOG S: -2.78
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 4