6-[(3aS,6aS)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-octahydropyrrolo[2,3-c]pyrrol-5-yl]-9H-purine

• ChemBase编号: 628915
• 分子式: C19H20N8O
• 平均质量: 376.4151
• 单一同位素质量: 376.1760073
• SMILES: N1(c2c3c([nH]cn3)ncn2)C[C@H]2N(Cc3oc(c4n[nH]cc4)cc3)CC[C@H]2C1
• Canonical SMILES: c1[nH]nc(c1)c1ccc(o1)CN1CC[C@@H]2[C@H]1CN(C2)c1ncnc2c1nc[nH]2
• InChI: InChI=1S/C19H20N8O/c1-2-16(14-3-5-24-25-14)28-13(1)8-26-6-4-12-7-27(9-15(12)26)19-17-18(21-10-20-17)22-11-23-19/h1-3,5,10-12,15H,4,6-9H2,(H,24,25)(H,20,21,22,23)/t12-,15+/m0/s1
• InChIKey: RUZVRXWNZIGYSN-SWLSCSKDSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3aS,6aS)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-octahydropyrrolo[2,3-c]pyrrol-5-yl]-9H-purine
• IUPAC传统名: 6-[(3aS,6aS)-1-{[5-(1H-pyrazol-3-yl)furan-2-yl]methyl}-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-9H-purine
• 别名: 6-[(3aS,6aS)-1-{[5-(1H-pyrazol-3-yl)-2-furyl]methyl}hexahydropyrrolo[3,4-b]pyrrol-5(1H)-yl]-9H-purine

理论计算性质

JChem

• Acid pKa: 7.3221035
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.666326
• LogD (pH = 7.4): -0.2892898
• Log P: -0.03352522
• 摩尔折射率: 104.9306 cm^3
• 极化性: 40.526093 Å^3
• 极化表面积: 102.76 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: 6
• 质子供体: 2
• Log P: 1.77
• LOG S: -2.45
• 极化表面积: 102.76 Å^2
• 可自由旋转的化学键: 4