1-[(3-methoxyphenyl)methyl]-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-2-one

• ChemBase编号: 315997
• 分子式: C20H23N7O3
• 平均质量: 409.44172
• 单一同位素质量: 409.18623763
• SMILES: n1c2c(nc(c1N1CC(=O)N(Cc3cc(OC)ccc3)CC1)N1CCCC1)non2
• Canonical SMILES: COc1cccc(c1)CN1CCN(CC1=O)c1nc2nonc2nc1N1CCCC1
• InChI: InChI=1S/C20H23N7O3/c1-29-15-6-4-5-14(11-15)12-26-9-10-27(13-16(26)28)20-19(25-7-2-3-8-25)21-17-18(22-20)24-30-23-17/h4-6,11H,2-3,7-10,12-13H2,1H3
• InChIKey: VKICJNNANFBHCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-methoxyphenyl)methyl]-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-2-one
• IUPAC传统名: 1-[(3-methoxyphenyl)methyl]-4-[6-(pyrrolidin-1-yl)-[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]piperazin-2-one
• 别名: 1-(3-methoxybenzyl)-4-[6-(1-pyrrolidinyl)[1,2,5]oxadiazolo[3,4-b]pyrazin-5-yl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.460203
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.8624027
• LogD (pH = 7.4): 1.8624027
• Log P: 1.8624027
• 摩尔折射率: 114.7988 cm^3
• 极化性: 40.661415 Å^3
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.99
• LOG S: -2.59
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 4