(3aS,6aS)-5-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 793022
• 分子式: C15H17N7O3
• 平均质量: 343.34058
• 单一同位素质量: 343.13928744
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(c2nc(nc3c2cn[nH]3)N)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)c1nc(N)nc2c1cn[nH]2)C(=O)O
• InChI: InChI=1S/C15H17N7O3/c1-2-3-21-6-15(13(24)25)7-22(5-9(15)12(21)23)11-8-4-17-20-10(8)18-14(16)19-11/h2,4,9H,1,3,5-7H2,(H,24,25)(H3,16,17,18,19,20)/t9-,15+/m0/s1
• InChIKey: KPTHMZJHFXQAPK-BJOHPYRUSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-5-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-5-{6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl}-1-oxo-2-(prop-2-en-1-yl)-tetrahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-allyl-5-(6-amino-1H-pyrazolo[3,4-d]pyrimidin-4-yl)-1-oxohexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7947154
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): -2.6006541
• LogD (pH = 7.4): -3.830094
• Log P: -2.4515214
• 摩尔折射率: 90.584 cm^3
• 极化性: 33.022873 Å^3
• 极化表面积: 141.33 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: 3
• Log P: -0.66
• LOG S: -2.45
• 极化表面积: 141.33 Å^2
• 可自由旋转的化学键: 4