(3aR,6aR)-2-[(4-tert-butylphenyl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 775301
• 分子式: C19H28N2O4S
• 平均质量: 380.50162
• 单一同位素质量: 380.17697839
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1ccc(C(C)(C)C)cc1)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C19H28N2O4S/c1-18(2,3)15-7-5-14(6-8-15)9-20-10-16-11-21(26(4,24)25)13-19(16,12-20)17(22)23/h5-8,16H,9-13H2,1-4H3,(H,22,23)/t16-,19-/m1/s1
• InChIKey: WWQKRSRSDRSDJH-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0078132
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.292095
• LogD (pH = 7.4): -1.3056164
• Log P: -1.291716
• 摩尔折射率: 100.8084 cm^3
• 极化性: 40.0992 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: 2.88
• LOG S: -6.5
• 极化表面积: 77.92 Å^2
• 可自由旋转的化学键: 4