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

• ChemBase编号: 772454
• 分子式: C19H20FN7O2
• 平均质量: 397.4062032
• 单一同位素质量: 397.16625114
• SMILES: n1c2c(nc(c1N1CC(=O)N(Cc3cc(F)ccc3)CC1)N1CCCC1)non2
• Canonical SMILES: Fc1cccc(c1)CN1CCN(CC1=O)c1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C19H20FN7O2/c20-14-5-3-4-13(10-14)11-26-8-9-27(12-15(26)28)19-18(25-6-1-2-7-25)21-16-17(22-19)24-29-23-16/h3-5,10H,1-2,6-9,11-12H2
• InChIKey: BDMOLQCYFOIPOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-fluorophenyl)methyl]-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-2-one
• IUPAC传统名: 1-[(3-fluorophenyl)methyl]-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-2-one
• 别名: 1-(3-fluorobenzyl)-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: 18.460201
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.162776
• LogD (pH = 7.4): 2.162776
• Log P: 2.162776
• 摩尔折射率: 108.552 cm^3
• 极化性: 37.86297 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: 4.21
• LOG S: -3.19
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 4