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

• ChemBase编号: 317894
• 分子式: C17H25N7OS
• 平均质量: 375.4917
• 单一同位素质量: 375.18412946
• SMILES: n1c2c(nc(c1N1CCCC1)N1CCC(N3CCSCC3)CC1)non2
• Canonical SMILES: S1CCN(CC1)C1CCN(CC1)c1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C17H25N7OS/c1-2-6-23(5-1)16-17(19-15-14(18-16)20-25-21-15)24-7-3-13(4-8-24)22-9-11-26-12-10-22/h13H,1-12H2
• InChIKey: XXVNUVQJDIDQKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}thiomorpholine
• 别名: 5-(1-pyrrolidinyl)-6-[4-(4-thiomorpholinyl)-1-piperidinyl][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): -1.1505941
• LogD (pH = 7.4): 0.5980903
• Log P: 1.7366979
• 摩尔折射率: 108.803 cm^3
• 极化性: 38.527046 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: 4.0
• LOG S: -2.9
• 极化表面积: 74.42 Å^2
• 可自由旋转的化学键: 3