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

• ChemBase编号: 314067
• 分子式: C22H27N7O2
• 平均质量: 421.49548
• 单一同位素质量: 421.22262314
• SMILES: n1c2c(nc(c1N1CCOCC1)N1CCC(N3Cc4c(CC3)cccc4)CC1)non2
• Canonical SMILES: O1CCN(CC1)c1nc2nonc2nc1N1CCC(CC1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C22H27N7O2/c1-2-4-17-15-29(8-5-16(17)3-1)18-6-9-27(10-7-18)21-22(28-11-13-30-14-12-28)24-20-19(23-21)25-31-26-20/h1-4,18H,5-15H2
• InChIKey: FTTGETQBBYCXCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{1-[6-(morpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-4-yl}-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[6-(4-morpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-4-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.59591585
• LogD (pH = 7.4): 1.0653096
• Log P: 2.5156028
• 摩尔折射率: 122.8986 cm^3
• 极化性: 43.81362 Å^3
• 极化表面积: 83.65 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: 4.16
• LOG S: -2.54
• 极化表面积: 83.65 Å^2
• 可自由旋转的化学键: 3