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

• ChemBase编号: 437362
• 分子式: C13H20N4O4S
• 平均质量: 328.3873
• 单一同位素质量: 328.12052614
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1c(nc[nH]1)C)C(=O)O
• Canonical SMILES: OC(=O)[C@]12CN(C[C@@H]2CN(C1)S(=O)(=O)C)Cc1[nH]cnc1C
• InChI: InChI=1S/C13H20N4O4S/c1-9-11(15-8-14-9)5-16-3-10-4-17(22(2,20)21)7-13(10,6-16)12(18)19/h8,10H,3-7H2,1-2H3,(H,14,15)(H,18,19)/t10-,13-/m1/s1
• InChIKey: QSNZJAYDTKDHSO-ZWNOBZJWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9063678
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.9801474
• LogD (pH = 7.4): -4.724785
• Log P: -4.680894
• 摩尔折射率: 79.5663 cm^3
• 极化性: 31.5134 Å^3
• 极化表面积: 106.6 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: 2
• Log P: -1.82
• LOG S: -3.42
• 极化表面积: 106.6 Å^2
• 可自由旋转的化学键: 3