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

• ChemBase编号: 516701
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: n1c2c(nc(c1N1CC(CN3C(=O)CCC3)CCC1)NC1CC1)non2
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)c1nc2nonc2nc1NC1CC1
• InChI: InChI=1S/C17H23N7O2/c25-13-4-2-7-23(13)9-11-3-1-8-24(10-11)17-16(18-12-5-6-12)19-14-15(20-17)22-26-21-14/h11-12H,1-10H2,(H,18,19,21)
• InChIKey: ALGMDYYHXQYGAB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.55103
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7560952
• LogD (pH = 7.4): 0.75609523
• Log P: 0.75609523
• 摩尔折射率: 100.764 cm^3
• 极化性: 35.208157 Å^3
• 极化表面积: 100.28 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: 6
• 质子供体: 1
• Log P: 3.07
• LOG S: -3.24
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 5