1-{1-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}piperidin-3-ol

• ChemBase编号: 525794
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1c2c(nc(c1N1CCCC1)N1CCC(N3CC(O)CCC3)CC1)non2
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)c1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C18H27N7O2/c26-14-4-3-9-25(12-14)13-5-10-24(11-6-13)18-17(23-7-1-2-8-23)19-15-16(20-18)22-27-21-15/h13-14,26H,1-12H2
• InChIKey: CEFHVDCTTFMBTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}piperidin-3-ol
• IUPAC传统名: 1-{1-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}piperidin-3-ol
• 别名: 1'-[6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-1,4'-bipiperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.885955
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.0847719
• LogD (pH = 7.4): -0.5267552
• Log P: 1.1510017
• 摩尔折射率: 106.9464 cm^3
• 极化性: 37.94888 Å^3
• 极化表面积: 94.65 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: 7
• 质子供体: 1
• Log P: 3.14
• LOG S: -3.11
• 极化表面积: 94.65 Å^2
• 可自由旋转的化学键: 3