(3aS,6aS)-2-(dimethylsulfamoyl)-5-(furan-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase编号: 497176
• 分子式: C14H21N3O5S
• 平均质量: 343.39864
• 单一同位素质量: 343.12019179
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)CN(C2)Cc1cocc1)C(=O)O)N(C)C
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)S(=O)(=O)N(C)C)Cc1cocc1
• InChI: InChI=1S/C14H21N3O5S/c1-15(2)23(20,21)17-7-12-6-16(5-11-3-4-22-8-11)9-14(12,10-17)13(18)19/h3-4,8,12H,5-7,9-10H2,1-2H3,(H,18,19)/t12-,14-/m0/s1
• InChIKey: JIHJEOPGFQLCPR-JSGCOSHPSA-N

名称和登记号

名称

• IUPAC标准名: (3aS,6aS)-2-(dimethylsulfamoyl)-5-(furan-3-ylmethyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC传统名: (3aS,6aS)-2-(dimethylsulfamoyl)-5-(furan-3-ylmethyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• 别名: (3aS*,6aS*)-2-[(dimethylamino)sulfonyl]-5-(3-furylmethyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3164108
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.6971147
• LogD (pH = 7.4): -3.7459886
• Log P: -3.697028
• 摩尔折射率: 83.224 cm^3
• 极化性: 33.15858 Å^3
• 极化表面积: 94.3 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: -0.92
• LOG S: -4.3
• 极化表面积: 94.3 Å^2
• 可自由旋转的化学键: 3