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

• ChemBase编号: 403931
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: n1c2c(nc(c1N1CC(=O)N(CC1)C1CCCC1)N1CCCC1)non2
• Canonical SMILES: O=C1CN(CCN1C1CCCC1)c1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C17H23N7O2/c25-13-11-23(9-10-24(13)12-5-1-2-6-12)17-16(22-7-3-4-8-22)18-14-15(19-17)21-26-20-14/h12H,1-11H2
• InChIKey: FGYTZECQZOOIMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-2-one
• IUPAC传统名: 1-cyclopentyl-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-2-one
• 别名: 1-cyclopentyl-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): 1.6503028
• LogD (pH = 7.4): 1.6503028
• Log P: 1.6503028
• 摩尔折射率: 100.1362 cm^3
• 极化性: 35.207706 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: 3.97
• LOG S: -2.86
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 3