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

• ChemBase编号: 793652
• 分子式: C18H27N7O2S
• 平均质量: 405.51768
• 单一同位素质量: 405.19469414
• SMILES: n1c2c(nc(c1N1CCSCC1)N1CCC(CN3CCOCC3)CC1)non2
• Canonical SMILES: O1CCN(CC1)CC1CCN(CC1)c1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C18H27N7O2S/c1-3-24(4-2-14(1)13-23-5-9-26-10-6-23)17-18(25-7-11-28-12-8-25)20-16-15(19-17)21-27-22-16/h14H,1-13H2
• InChIKey: VVFUKNJIAAMNSF-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]piperidin-4-yl}methyl)morpholine
• IUPAC传统名: 4-({1-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}methyl)morpholine
• 别名: 5-[4-(4-morpholinylmethyl)-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): -0.9126394
• LogD (pH = 7.4): 0.85352695
• Log P: 1.5730007
• 摩尔折射率: 115.1545 cm^3
• 极化性: 41.085545 Å^3
• 极化表面积: 83.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.86
• LOG S: -2.09
• 极化表面积: 83.65 Å^2
• 可自由旋转的化学键: 4