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

• ChemBase编号: 495773
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1c(ccc(c1)O)OC)C(=O)O
• Canonical SMILES: COc1ccc(cc1CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O)O
• InChI: InChI=1S/C17H22N2O5/c1-11(20)19-8-13-7-18(9-17(13,10-19)16(22)23)6-12-5-14(21)3-4-15(12)24-2/h3-5,13,21H,6-10H2,1-2H3,(H,22,23)/t13-,17-/m1/s1
• InChIKey: XIYGZIPHCSVEHK-CXAGYDPISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0454955
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7910025
• LogD (pH = 7.4): -2.8277268
• Log P: -2.7912428
• 摩尔折射率: 86.9856 cm^3
• 极化性: 33.714928 Å^3
• 极化表面积: 90.31 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: 6
• 质子供体: 2
• Log P: -0.75
• LOG S: -1.73
• 极化表面积: 90.31 Å^2
• 可自由旋转的化学键: 4