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

• ChemBase编号: 528685
• 分子式: C16H20N2O4
• 平均质量: 304.341
• 单一同位素质量: 304.14230713
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1ccc(cc1)OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1)CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C16H20N2O4/c1-2-22-12-5-3-11(4-6-12)7-18-8-13-14(19)17-9-16(13,10-18)15(20)21/h3-6,13H,2,7-10H2,1H3,(H,17,19)(H,20,21)/t13-,16+/m0/s1
• InChIKey: MAIMUADSMATOTQ-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9864287
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.2441416
• LogD (pH = 7.4): -2.2470458
• Log P: -2.243498
• 摩尔折射率: 80.2586 cm^3
• 极化性: 31.241581 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: 0.62
• LOG S: -1.95
• 极化表面积: 78.87 Å^2
• 可自由旋转的化学键: 5