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

• ChemBase编号: 613170
• 分子式: C21H25N7O2
• 平均质量: 407.4689
• 单一同位素质量: 407.20697308
• SMILES: n1c2c(nc(c1N1CC(CN3C(=O)CCC3)CCC1)NCc1ccccc1)non2
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)c1nc2nonc2nc1NCc1ccccc1
• InChI: InChI=1S/C21H25N7O2/c29-17-9-5-10-27(17)13-16-8-4-11-28(14-16)21-20(22-12-15-6-2-1-3-7-15)23-18-19(24-21)26-30-25-18/h1-3,6-7,16H,4-5,8-14H2,(H,22,23,25)
• InChIKey: PFBGUBBWLHATQZ-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-3-yl}methyl)pyrrolidin-2-one
• IUPAC传统名: 1-({1-[6-(benzylamino)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperidin-3-yl}methyl)pyrrolidin-2-one
• 别名: 1-({1-[6-(benzylamino)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-3-piperidinyl}methyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 16.731188
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.0150037
• LogD (pH = 7.4): 2.015004
• Log P: 2.015004
• 摩尔折射率: 118.1654 cm^3
• 极化性: 41.78258 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