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

• ChemBase编号: 864740
• 分子式: C18H24N2O5
• 平均质量: 348.39356
• 单一同位素质量: 348.16852188
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1c(c(OC)ccc1)OC)C(=O)O
• Canonical SMILES: COc1c(cccc1OC)CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C18H24N2O5/c1-12(21)20-9-14-8-19(10-18(14,11-20)17(22)23)7-13-5-4-6-15(24-2)16(13)25-3/h4-6,14H,7-11H2,1-3H3,(H,22,23)/t14-,18-/m1/s1
• InChIKey: ROERRCVITSYWIA-RDTXWAMCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9824193
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.6471431
• LogD (pH = 7.4): -2.665226
• Log P: -2.6469395
• 摩尔折射率: 91.4679 cm^3
• 极化性: 35.61778 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.6
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5