(3aR,6aR)-2-(3-methylpyrazin-2-yl)-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 613264
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: [C@]12([C@@H](CN(C1)c1nccnc1C)CN(C2)C1CCOCC1)C(=O)O
• Canonical SMILES: Cc1nccnc1N1C[C@@H]2[C@](C1)(CN(C2)C1CCOCC1)C(=O)O
• InChI: InChI=1S/C17H24N4O3/c1-12-15(19-5-4-18-12)21-9-13-8-20(14-2-6-24-7-3-14)10-17(13,11-21)16(22)23/h4-5,13-14H,2-3,6-11H2,1H3,(H,22,23)/t13-,17-/m1/s1
• InChIKey: SAWRUHQQFDBDHT-CXAGYDPISA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-(3-methylpyrazin-2-yl)-5-(oxan-4-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-(3-methylpyrazin-2-yl)-5-(oxan-4-yl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(3-methyl-2-pyrazinyl)-5-(tetrahydro-2H-pyran-4-yl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0817432
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.1424165
• LogD (pH = 7.4): -3.1411178
• Log P: -3.1410995
• 摩尔折射率: 89.2229 cm^3
• 极化性: 34.131 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.17
• LOG S: -5.55
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 3