1-(2-methoxybenzoyl)-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine

• ChemBase编号: 680997
• 分子式: C20H23N7O3
• 平均质量: 409.44172
• 单一同位素质量: 409.18623763
• SMILES: n1c2c(nc(c1N1CCCC1)N1CCN(C(=O)c3c(OC)cccc3)CC1)non2
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)c1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C20H23N7O3/c1-29-15-7-3-2-6-14(15)20(28)27-12-10-26(11-13-27)19-18(25-8-4-5-9-25)21-16-17(22-19)24-30-23-16/h2-3,6-7H,4-5,8-13H2,1H3
• InChIKey: VDZZHZIBUCMMNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxybenzoyl)-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine
• IUPAC传统名: 1-(2-methoxybenzoyl)-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazine
• 别名: 5-[4-(2-methoxybenzoyl)-1-piperazinyl]-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): 2.11925
• LogD (pH = 7.4): 2.11925
• Log P: 2.11925
• 摩尔折射率: 115.4468 cm^3
• 极化性: 40.45826 Å^3
• 极化表面积: 100.72 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: 3.18
• LOG S: -3.54
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 3