ethyl 1-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidine-3-carboxylate

• ChemBase编号: 849910
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: n1c2c(nc(c1N1CC(C(=O)OCC)CCC1)N1CCCC1)non2
• Canonical SMILES: CCOC(=O)C1CCCN(C1)c1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C16H22N6O3/c1-2-24-16(23)11-6-5-9-22(10-11)15-14(21-7-3-4-8-21)17-12-13(18-15)20-25-19-12/h11H,2-10H2,1H3
• InChIKey: BNBKRDLPOGUDDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidine-3-carboxylate
• IUPAC传统名: ethyl 1-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidine-3-carboxylate
• 别名: ethyl 1-[6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-3-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.0804532
• LogD (pH = 7.4): 2.0804532
• Log P: 2.0804532
• 摩尔折射率: 95.7374 cm^3
• 极化性: 33.672104 Å^3
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.49
• LOG S: -3.77
• 极化表面积: 97.48 Å^2
• 可自由旋转的化学键: 3