(3aS,6aS)-2-methyl-5-[(4-methylphenyl)methanesulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 510397
• 分子式: C16H22N2O4S
• 平均质量: 338.42188
• 单一同位素质量: 338.13002819
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)Cc3ccc(cc3)C)C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)Cc1ccc(cc1)C)C(=O)O
• InChI: InChI=1S/C16H22N2O4S/c1-12-3-5-13(6-4-12)9-23(21,22)18-8-14-7-17(2)10-16(14,11-18)15(19)20/h3-6,14H,7-11H2,1-2H3,(H,19,20)/t14-,16-/m0/s1
• InChIKey: RMZFJQXTQGDYHG-HOCLYGCPSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-methyl-5-[(4-methylphenyl)methanesulfonyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-methyl-5-[(4-methylphenyl)methanesulfonyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-methyl-5-[(4-methylbenzyl)sulfonyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0553474
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1710315
• LogD (pH = 7.4): -2.1883347
• Log P: -2.1706743
• 摩尔折射率: 87.3075 cm^3
• 极化性: 34.597404 Å^3
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.94
• LOG S: -5.39
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 3