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

• ChemBase编号: 649209
• 分子式: C18H25N7O2S
• 平均质量: 403.5018
• 单一同位素质量: 403.17904408
• SMILES: n1c2c(nc(c1N1CC(CN3C(=O)CCC3)CCC1)N1CCSCC1)non2
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)c1nc2nonc2nc1N1CCSCC1
• InChI: InChI=1S/C18H25N7O2S/c26-14-4-2-5-24(14)11-13-3-1-6-25(12-13)18-17(23-7-9-28-10-8-23)19-15-16(20-18)22-27-21-15/h13H,1-12H2
• InChIKey: HAFXVCIPUUQQAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({1-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-3-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(thiomorpholin-4-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-3-yl}methyl)pyrrolidin-2-one
• 别名: 1-({1-[6-(4-thiomorpholinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-3-piperidinyl}methyl)-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.2869551
• LogD (pH = 7.4): 1.2869552
• Log P: 1.2869552
• 摩尔折射率: 113.1477 cm^3
• 极化性: 40.10225 Å^3
• 极化表面积: 91.49 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: 6
• 质子供体: 0
• Log P: 3.42
• LOG S: -2.66
• 极化表面积: 91.49 Å^2
• 可自由旋转的化学键: 4