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

• ChemBase编号: 788042
• 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)OCC)CO)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1CO)CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C17H22N2O5/c1-2-24-14-4-3-11(5-12(14)8-20)6-19-7-13-15(21)18-9-17(13,10-19)16(22)23/h3-5,13,20H,2,6-10H2,1H3,(H,18,21)(H,22,23)/t13-,17+/m0/s1
• InChIKey: IZADCKGWAPCAAD-SUMWQHHRSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.8737767
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.0111558
• LogD (pH = 7.4): -3.0170946
• Log P: -3.0107625
• 摩尔折射率: 87.0745 cm^3
• 极化性: 33.724415 Å^3
• 极化表面积: 99.1 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: 3
• Log P: -0.56
• LOG S: -2.47
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 6