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

• ChemBase编号: 520335
• 分子式: C20H20N2O3
• 平均质量: 336.3844
• 单一同位素质量: 336.14739251
• SMILES: [C@@]12([C@H](C(=O)NC1)CN(C2)Cc1c(c2ccccc2)cccc1)C(=O)O
• Canonical SMILES: O=C1NC[C@@]2([C@H]1CN(C2)Cc1ccccc1c1ccccc1)C(=O)O
• InChI: InChI=1S/C20H20N2O3/c23-18-17-11-22(13-20(17,12-21-18)19(24)25)10-15-8-4-5-9-16(15)14-6-2-1-3-7-14/h1-9,17H,10-13H2,(H,21,23)(H,24,25)/t17-,20+/m0/s1
• InChIKey: PSQXKEPQYAUPQT-FXAWDEMLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4170542
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7981516
• LogD (pH = 7.4): -0.7957689
• Log P: -0.7954935
• 摩尔折射率: 94.183 cm^3
• 极化性: 37.792366 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

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.93
• LOG S: -3.3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 4