(3aR,6aR)-2-methanesulfonyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 728048
• 分子式: C13H19N3O4S2
• 平均质量: 345.43766
• 单一同位素质量: 345.0816981
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1c(ncs1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1scnc1C
• InChI: InChI=1S/C13H19N3O4S2/c1-9-11(21-8-14-9)5-15-3-10-4-16(22(2,19)20)7-13(10,6-15)12(17)18/h8,10H,3-7H2,1-2H3,(H,17,18)/t10-,13-/m1/s1
• InChIKey: POYLNODAOWJOCF-ZWNOBZJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2344494
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.9110243
• LogD (pH = 7.4): -3.9428308
• Log P: -3.910675
• 摩尔折射率: 81.7265 cm^3
• 极化性: 32.505424 Å^3
• 极化表面积: 90.81 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: 6
• 质子供体: 1
• Log P: -0.13
• LOG S: -4.99
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 3