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

• ChemBase编号: 703356
• 分子式: C17H23N7O2
• 平均质量: 357.41022
• 单一同位素质量: 357.19132301
• SMILES: c12nc(c(nc1non2)NCC1CN(C(=O)C1)C1CC1)N1CCCCC1
• Canonical SMILES: O=C1CC(CN1C1CC1)CNc1nc2nonc2nc1N1CCCCC1
• InChI: InChI=1S/C17H23N7O2/c25-13-8-11(10-24(13)12-4-5-12)9-18-16-17(23-6-2-1-3-7-23)20-15-14(19-16)21-26-22-15/h11-12H,1-10H2,(H,18,19,21)
• InChIKey: WNHDMDGNPIPIEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.089783
• 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: 35.20821 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: 3.56
• LOG S: -3.41
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 5