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

• ChemBase编号: 774602
• 分子式: C21H22N2O3
• 平均质量: 350.41098
• 单一同位素质量: 350.16304257
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1cc(c2c(C)cccc2)ccc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1cccc(c1)c1ccccc1C)C(=O)O
• InChI: InChI=1S/C21H22N2O3/c1-14-5-2-3-8-17(14)16-7-4-6-15(9-16)10-23-11-18-19(24)22-12-21(18,13-23)20(25)26/h2-9,18H,10-13H2,1H3,(H,22,24)(H,25,26)/t18-,21+/m0/s1
• InChIKey: FVUKQSAQVVDSRI-GHTZIAJQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 39.556637 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 3.3485055
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28416654
• LogD (pH = 7.4): -0.282853
• Log P: -0.28217742
• 摩尔折射率: 99.2242 cm^3

Provided by Chembridge

• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -3.8