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

• ChemBase编号: 417970
• 分子式: C15H22N4O2
• 平均质量: 290.36078
• 单一同位素质量: 290.17427596
• SMILES: [C@]12([C@@H](CN(C1)c1nccnc1C)CN(C2)C(C)C)C(=O)O
• Canonical SMILES: CC(N1C[C@H]2[C@@](C1)(CN(C2)c1nccnc1C)C(=O)O)C
• InChI: InChI=1S/C15H22N4O2/c1-10(2)18-6-12-7-19(9-15(12,8-18)14(20)21)13-11(3)16-4-5-17-13/h4-5,10,12H,6-9H2,1-3H3,(H,20,21)/t12-,15-/m1/s1
• InChIKey: YTSKHXLEGAJCBL-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.138203
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.3302562
• LogD (pH = 7.4): -2.329874
• Log P: -2.329187
• 摩尔折射率: 79.9148 cm^3
• 极化性: 30.459394 Å^3
• 极化表面积: 69.56 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: 5
• 质子供体: 1
• Log P: 1.2
• LOG S: -4.41
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3