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

• ChemBase编号: 351166
• 分子式: C17H25N7O2
• 平均质量: 359.4261
• 单一同位素质量: 359.20697308
• SMILES: n1c2c(nc(c1N1CCOCC1)N1CCC(N3CCCC3)CC1)non2
• Canonical SMILES: O1CCN(CC1)c1nc2nonc2nc1N1CCC(CC1)N1CCCC1
• InChI: InChI=1S/C17H25N7O2/c1-2-6-22(5-1)13-3-7-23(8-4-13)16-17(24-9-11-25-12-10-24)19-15-14(18-16)20-26-21-15/h13H,1-12H2
• InChIKey: RQAUWTCVEPZZBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -2.2561295
• LogD (pH = 7.4): -1.0703535
• Log P: 1.1570387
• 摩尔折射率: 102.5174 cm^3
• 极化性: 36.188007 Å^3
• 极化表面积: 83.65 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: 0
• Log P: 2.77
• LOG S: -1.52
• 极化表面积: 83.65 Å^2
• 可自由旋转的化学键: 3