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

• ChemBase编号: 503109
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1nccnc1C)C(=O)O
• Canonical SMILES: CC(=O)N1C[C@@H]2[C@](C1)(CN(C2)Cc1nccnc1C)C(=O)O
• InChI: InChI=1S/C15H20N4O3/c1-10-13(17-4-3-16-10)7-18-5-12-6-19(11(2)20)9-15(12,8-18)14(21)22/h3-4,12H,5-9H2,1-2H3,(H,21,22)/t12-,15-/m1/s1
• InChIKey: QWWMQAFJGWFVJA-IUODEOHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.902099
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.5458546
• LogD (pH = 7.4): -4.659415
• Log P: -4.5466104
• 摩尔折射率: 78.297 cm^3
• 极化性: 30.566618 Å^3
• 极化表面积: 86.63 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: -0.95
• LOG S: -1.92
• 极化表面积: 86.63 Å^2
• 可自由旋转的化学键: 3