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

• ChemBase编号: 663750
• 分子式: C14H19FN4O4S
• 平均质量: 358.3884632
• 单一同位素质量: 358.11110433
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)N(C)C)C1)CN(C2)c1c(F)cncc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)S(=O)(=O)N(C)C)c1ccncc1F
• InChI: InChI=1S/C14H19FN4O4S/c1-17(2)24(22,23)19-7-10-6-18(8-14(10,9-19)13(20)21)12-3-4-16-5-11(12)15/h3-5,10H,6-9H2,1-2H3,(H,20,21)/t10-,14-/m0/s1
• InChIKey: VVUDUEIRCWAGBX-HZMBPMFUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7110195
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2730968
• LogD (pH = 7.4): -3.2709796
• Log P: -2.2274818
• 摩尔折射率: 84.656 cm^3
• 极化性: 32.92338 Å^3
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.04
• LOG S: -1.84
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 2