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

• ChemBase编号: 726532
• 分子式: C17H25N7O
• 平均质量: 343.4267
• 单一同位素质量: 343.21205846
• SMILES: n1c2c(nc(c1N1CCCC1)N1CCN(CC1)C1CCCC1)non2
• Canonical SMILES: C1CCC(C1)N1CCN(CC1)c1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C17H25N7O/c1-2-6-13(5-1)22-9-11-24(12-10-22)17-16(23-7-3-4-8-23)18-14-15(19-17)21-25-20-14/h13H,1-12H2
• InChIKey: LMTIUOMKJIBZES-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]piperazine
• IUPAC传统名: 1-cyclopentyl-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine
• 别名: 5-(4-cyclopentyl-1-piperazinyl)-6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -0.1266214
• LogD (pH = 7.4): 1.6469462
• Log P: 2.5505545
• 摩尔折射率: 100.4551 cm^3
• 极化性: 35.460033 Å^3
• 极化表面积: 74.42 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: 3.92
• LOG S: -2.67
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 3