(3aR,6aS)-5-{[3-(2-hydroxyethoxy)phenyl]methyl}-1-oxo-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 376693
• 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(OCCO)ccc1)C(=O)O
• Canonical SMILES: OCCOc1cccc(c1)CN1C[C@@H]2[C@](C1)(CNC2=O)C(=O)O
• InChI: InChI=1S/C16H20N2O5/c19-4-5-23-12-3-1-2-11(6-12)7-18-8-13-14(20)17-9-16(13,10-18)15(21)22/h1-3,6,13,19H,4-5,7-10H2,(H,17,20)(H,21,22)/t13-,16+/m0/s1
• InChIKey: DOXNSMNIKGSHDJ-XJKSGUPXSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.953501
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.2909765
• LogD (pH = 7.4): -3.2943163
• Log P: -3.2903981
• 摩尔折射率: 81.8023 cm^3
• 极化性: 31.90047 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: -0.89
• LOG S: -2.09
• 极化表面积: 99.1 Å^2
• 可自由旋转的化学键: 6