(3aR,6aS)-1-oxo-5-[(4-phenoxyphenyl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 653281
• 分子式: C20H20N2O4
• 平均质量: 352.3838
• 单一同位素质量: 352.14230713
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1ccc(Oc2ccccc2)cc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1ccc(cc1)Oc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H20N2O4/c23-18-17-11-22(13-20(17,12-21-18)19(24)25)10-14-6-8-16(9-7-14)26-15-4-2-1-3-5-15/h1-9,17H,10-13H2,(H,21,23)(H,24,25)/t17-,20+/m0/s1
• InChIKey: LBHHLZVOZRHEMH-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9556718
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9429001
• LogD (pH = 7.4): -0.94639224
• Log P: -0.9423225
• 摩尔折射率: 95.2876 cm^3
• 极化性: 37.181667 Å^3
• 极化表面积: 78.87 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: 5
• 质子供体: 2
• Log P: 2.17
• LOG S: -3.62
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5