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

• ChemBase编号: 490879
• 分子式: C14H22N4O4S
• 平均质量: 342.41388
• 单一同位素质量: 342.1361762
• SMILES: [C@]12([C@@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1n(cnc1)CC)C(=O)O
• Canonical SMILES: CCn1cncc1CN1C[C@H]2[C@@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C14H22N4O4S/c1-3-17-10-15-4-12(17)7-16-5-11-6-18(23(2,21)22)9-14(11,8-16)13(19)20/h4,10-11H,3,5-9H2,1-2H3,(H,19,20)/t11-,14-/m1/s1
• InChIKey: YGWRCPSQUUXWOX-BXUZGUMPSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,6aR)-2-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-methanesulfonyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aR,6aR)-2-[(3-ethylimidazol-4-yl)methyl]-5-methanesulfonyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aR*,6aR*)-2-[(1-ethyl-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: 2.938375
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.2207465
• LogD (pH = 7.4): -4.0135775
• Log P: -3.9632094
• 摩尔折射率: 84.6201 cm^3
• 极化性: 33.332375 Å^3
• 极化表面积: 95.74 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: 6
• 质子供体: 1
• Log P: -1.5
• LOG S: -3.8
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4