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

• ChemBase编号: 533939
• 分子式: C16H20N2O5
• 平均质量: 320.3404
• 单一同位素质量: 320.13722175
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1cc(c(cc1)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C16H20N2O5/c1-22-12-4-3-10(5-13(12)23-2)6-18-7-11-14(19)17-8-16(11,9-18)15(20)21/h3-5,11H,6-9H2,1-2H3,(H,17,19)(H,20,21)/t11-,16+/m0/s1
• InChIKey: IWXKQNSUVIAYEX-MEDUHNTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.701729
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.7580774
• LogD (pH = 7.4): -2.7669024
• Log P: -2.7579482
• 摩尔折射率: 81.9732 cm^3
• 极化性: 31.955688 Å^3
• 极化表面积: 88.1 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: 2
• Log P: -0.09
• LOG S: -2.77
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 5