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

• ChemBase编号: 714685
• 分子式: C17H22N2O5
• 平均质量: 334.36698
• 单一同位素质量: 334.15287181
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1cc(c(cc1)OC)OCC)C(=O)O
• Canonical SMILES: CCOc1cc(ccc1OC)CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C17H22N2O5/c1-3-24-14-6-11(4-5-13(14)23-2)7-19-8-12-15(20)18-9-17(12,10-19)16(21)22/h4-6,12H,3,7-10H2,1-2H3,(H,18,20)(H,21,22)/t12-,17+/m0/s1
• InChIKey: PPSGSJNPJQWWOB-YVEFUNNKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.7004967
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.4012673
• LogD (pH = 7.4): -2.4101412
• Log P: -2.4011405
• 摩尔折射率: 86.7218 cm^3
• 极化性: 33.785748 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.01
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 6