(3aR,6aR)-2-(2-methoxyethyl)-5-[2-(1H-pyrazol-1-yl)benzoyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 661090
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: [C@]12([C@@H](CN(C(=O)c3c(n4nccc4)cccc3)C1)CN(C2)CCOC)C(=O)O
• Canonical SMILES: COCCN1C[C@H]2[C@@](C1)(CN(C2)C(=O)c1ccccc1n1cccn1)C(=O)O
• InChI: InChI=1S/C20H24N4O4/c1-28-10-9-22-11-15-12-23(14-20(15,13-22)19(26)27)18(25)16-5-2-3-6-17(16)24-8-4-7-21-24/h2-8,15H,9-14H2,1H3,(H,26,27)/t15-,20-/m1/s1
• InChIKey: AYWRXMSYKNIKGP-FOIQADDNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0748403
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1647513
• LogD (pH = 7.4): -2.1680312
• Log P: -2.1639452
• 摩尔折射率: 104.0046 cm^3
• 极化性: 39.958317 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.37
• LOG S: -2.32
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 6