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

• ChemBase编号: 521677
• 分子式: C21H25N7O2
• 平均质量: 407.4689
• 单一同位素质量: 407.20697308
• SMILES: c12nc(c(nc1non2)NCc1ccccc1)N1CCC(CN2C(=O)CCC2)CC1
• Canonical SMILES: O=C1CCCN1CC1CCN(CC1)c1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C21H25N7O2/c29-17-7-4-10-28(17)14-16-8-11-27(12-9-16)21-20(22-13-15-5-2-1-3-6-15)23-18-19(24-21)26-30-25-18/h1-3,5-6,16H,4,7-14H2,(H,22,23,25)
• InChIKey: IMRRFTLQOVFDLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.732777
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.973447
• LogD (pH = 7.4): 1.9734471
• Log P: 1.9734471
• 摩尔折射率: 118.2642 cm^3
• 极化性: 41.782585 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.17
• LOG S: -4.37
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 6