(3aS,6aS)-5-(3,6-dimethylpyrazin-2-yl)-1-oxo-2-(prop-2-en-1-yl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 678387
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: [C@]12([C@H](C(=O)N(C2)CC=C)CN(c2nc(cnc2C)C)C1)C(=O)O
• Canonical SMILES: C=CCN1C[C@@]2([C@H](C1=O)CN(C2)c1nc(C)cnc1C)C(=O)O
• InChI: InChI=1S/C16H20N4O3/c1-4-5-19-8-16(15(22)23)9-20(7-12(16)14(19)21)13-11(3)17-6-10(2)18-13/h4,6,12H,1,5,7-9H2,2-3H3,(H,22,23)/t12-,16+/m0/s1
• InChIKey: KZBXPUJARWOHEW-BLLLJJGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9532642
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.743607
• LogD (pH = 7.4): -3.3649857
• Log P: -0.36683485
• 摩尔折射率: 84.1748 cm^3
• 极化性: 31.708084 Å^3
• 极化表面积: 86.63 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: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.33
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 4