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

• ChemBase编号: 721765
• 分子式: C14H20N4O2
• 平均质量: 276.3342
• 单一同位素质量: 276.1586259
• SMILES: [C@@]12([C@H](CN(C1)Cc1nccnc1C)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)Cc1nccnc1C)C(=O)O
• InChI: InChI=1S/C14H20N4O2/c1-10-12(16-4-3-15-10)7-18-6-11-5-17(2)8-14(11,9-18)13(19)20/h3-4,11H,5-9H2,1-2H3,(H,19,20)/t11-,14-/m0/s1
• InChIKey: AZZWSQFNPDVUDC-FZMZJTMJSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.2619882
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.7964044
• LogD (pH = 7.4): -3.8310733
• Log P: -3.7983372
• 摩尔折射率: 74.0258 cm^3
• 极化性: 28.997889 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: 6
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.98
• 极化表面积: 69.56 Å^2
• 可自由旋转的化学键: 3