(3aR,6aR)-2-methanesulfonyl-5-[2-(phenylsulfanyl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 492498
• 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)CCSc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)CCSc1ccccc1
• InChI: InChI=1S/C16H22N2O4S2/c1-24(21,22)18-10-13-9-17(11-16(13,12-18)15(19)20)7-8-23-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,19,20)/t13-,16-/m1/s1
• InChIKey: YGTPMHMTXAEFEG-CZUORRHYSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-methanesulfonyl-5-[2-(phenylsulfanyl)ethyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-methanesulfonyl-5-[2-(phenylsulfanyl)ethyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-(methylsulfonyl)-5-[2-(phenylthio)ethyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9312258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3914666
• LogD (pH = 7.4): -2.405401
• Log P: -2.3912222
• 摩尔折射率: 94.581 cm^3
• 极化性: 37.724976 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.19
• LOG S: -5.84
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 5