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

• ChemBase编号: 700556
• 分子式: C18H27N7O2
• 平均质量: 373.45268
• 单一同位素质量: 373.22262314
• SMILES: n1c2c(nc(c1N1CCCC1)N1CCC(CN3CCOCC3)CC1)non2
• Canonical SMILES: O1CCN(CC1)CC1CCN(CC1)c1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C18H27N7O2/c1-2-6-24(5-1)17-18(20-16-15(19-17)21-27-22-16)25-7-3-14(4-8-25)13-23-9-11-26-12-10-23/h14H,1-13H2
• InChIKey: FNJPCEDMQDJOJJ-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}methyl)morpholine
• IUPAC传统名: 4-({1-[6-(pyrrolidin-1-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-(1-pyrrolidinyl)[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): -0.86813694
• LogD (pH = 7.4): 0.8980434
• Log P: 1.6176394
• 摩尔折射率: 107.3354 cm^3
• 极化性: 38.01861 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: 3.97
• LOG S: -1.73
• 极化表面积: 83.65 Å^2
• 可自由旋转的化学键: 4