(3aR,6aR)-2-methanesulfonyl-5-{[2-(methylsulfanyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 577996
• 分子式: C16H22N2O4S2
• 平均质量: 370.48688
• 单一同位素质量: 370.10209919
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1c(SC)cccc1)C(=O)O
• Canonical SMILES: CSc1ccccc1CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C16H22N2O4S2/c1-23-14-6-4-3-5-12(14)7-17-8-13-9-18(24(2,21)22)11-16(13,10-17)15(19)20/h3-6,13H,7-11H2,1-2H3,(H,19,20)/t13-,16-/m1/s1
• InChIKey: PEFOYGJYDMVSCY-CZUORRHYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0345592
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2087338
• LogD (pH = 7.4): -2.2242067
• Log P: -2.2083633
• 摩尔折射率: 94.9014 cm^3
• 极化性: 37.720802 Å^3
• 极化表面积: 77.92 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -5.4
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4