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

• ChemBase ID: 663750
• Molecular Formular: C14H19FN4O4S
• Molecular Mass: 358.3884632
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7110195
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -2.2730968
• LogD (pH = 7.4): -3.2709796
• Log P: -2.2274818
• Molar Refractivity: 84.656 cm^3
• Polarizability: 32.92338 Å^3
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.04
• LOG S: -1.84
• Polar Surface Area: 94.05 Å^2
• Rotatable Bonds: 2