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

• ChemBase编号: 642835
• 分子式: C13H20N4O5S
• 平均质量: 344.3867
• 单一同位素质量: 344.11544076
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)C)C1)CN(C2)Cc1nc(no1)CC)C(=O)O
• Canonical SMILES: CCc1noc(n1)CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)C)C(=O)O
• InChI: InChI=1S/C13H20N4O5S/c1-3-10-14-11(22-15-10)6-16-4-9-5-17(23(2,20)21)8-13(9,7-16)12(18)19/h9H,3-8H2,1-2H3,(H,18,19)/t9-,13-/m0/s1
• InChIKey: JEBYFKHMXLJZTC-ZANVPECISA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9609494
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.4764216
• LogD (pH = 7.4): -3.8794353
• Log P: -3.4701796
• 摩尔折射率: 81.3369 cm^3
• 极化性: 31.747633 Å^3
• 极化表面积: 116.84 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: 8
• 质子供体: 1
• Log P: 0.1
• LOG S: -5.18
• 极化表面积: 116.84 Å^2
• 可自由旋转的化学键: 4