1-cyclohexyl-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-2-one

• ChemBase编号: 563782
• 分子式: C18H25N7O2
• 平均质量: 371.4368
• 单一同位素质量: 371.20697308
• SMILES: n1c2c(nc(c1N1CC(=O)N(CC1)C1CCCCC1)N1CCCC1)non2
• Canonical SMILES: O=C1CN(CCN1C1CCCCC1)c1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C18H25N7O2/c26-14-12-24(10-11-25(14)13-6-2-1-3-7-13)18-17(23-8-4-5-9-23)19-15-16(20-18)22-27-21-15/h13H,1-12H2
• InChIKey: YFAIMDDCWSWGNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-2-one
• IUPAC传统名: 1-cyclohexyl-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-2-one
• 别名: 1-cyclohexyl-4-[6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.473715
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0948715
• LogD (pH = 7.4): 2.0948715
• Log P: 2.0948715
• 摩尔折射率: 104.7372 cm^3
• 极化性: 37.035534 Å^3
• 极化表面积: 91.49 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: 4.53
• LOG S: -3.07
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 3