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

• ChemBase ID: 319174
• Molecular Formular: C14H21N5O4S
• Molecular Mass: 355.41264
• Monoisotopic Mass: 355.13142518
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)N(C)C)C1)CN(C2)c1nnc(cc1)C)C(=O)O
• Canonical SMILES: Cc1ccc(nn1)N1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)N(C)C)C(=O)O
• InChI: InChI=1S/C14H21N5O4S/c1-10-4-5-12(16-15-10)18-6-11-7-19(24(22,23)17(2)3)9-14(11,8-18)13(20)21/h4-5,11H,6-9H2,1-3H3,(H,20,21)/t11-,14-/m0/s1
• InChIKey: NKSASABRYISZOI-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5791464
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -3.2806687
• LogD (pH = 7.4): -4.7377295
• Log P: -2.458039
• Molar Refractivity: 89.2079 cm^3
• Polarizability: 34.066433 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.98
• LOG S: -1.01
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 2