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

• ChemBase编号: 402158
• 分子式: C18H25N7O3S
• 平均质量: 419.5012
• 单一同位素质量: 419.1739587
• SMILES: n1c2c(nc(c1N1CC(C(=O)N3CCOCC3)CCC1)N1CCSCC1)non2
• Canonical SMILES: O=C(C1CCCN(C1)c1nc2nonc2nc1N1CCSCC1)N1CCOCC1
• InChI: InChI=1S/C18H25N7O3S/c26-18(24-4-8-27-9-5-24)13-2-1-3-25(12-13)17-16(23-6-10-29-11-7-23)19-14-15(20-17)22-28-21-14/h13H,1-12H2
• InChIKey: NSFBIUDBPNEAQY-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-3-carbonyl}morpholine
• IUPAC传统名: 4-{1-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidine-3-carbonyl}morpholine
• 别名: 5-[3-(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): 0.9550212
• LogD (pH = 7.4): 0.95502144
• Log P: 0.9550215
• 摩尔折射率: 114.7289 cm^3
• 极化性: 40.840317 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: 3.47
• LOG S: -1.59
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 3