4-{1-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidine-4-carbonyl}morpholine

• ChemBase编号: 728603
• 分子式: C18H25N7O3S
• 平均质量: 419.5012
• 单一同位素质量: 419.1739587
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCC(C(=O)N3CCOCC3)CC1)non2
• Canonical SMILES: O=C(N1CCOCC1)C1CCN(CC1)c1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C18H25N7O3S/c26-18(25-5-9-27-10-6-25)13-1-3-23(4-2-13)16-17(24-7-11-29-12-8-24)20-15-14(19-16)21-28-22-15/h13H,1-12H2
• InChIKey: KAIYUUQEONHZBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidine-4-carbonyl}morpholine
• IUPAC传统名: 4-{1-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidine-4-carbonyl}morpholine
• 别名: 5-[4-(4-morpholinylcarbonyl)-1-piperidinyl]-6-(4-thiomorpholinyl)[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): 0.79911363
• LogD (pH = 7.4): 0.799114
• Log P: 0.799114
• 摩尔折射率: 114.8829 cm^3
• 极化性: 40.84033 Å^3
• 极化表面积: 100.72 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: 2.38
• LOG S: -2.1
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 3