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

• ChemBase ID: 527395
• Molecular Formular: C14H21N3O5S
• Molecular Mass: 343.39864
• Monoisotopic Mass: 343.12019179
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)CN(C2)Cc1occc1)C(=O)O)N(C)C
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)S(=O)(=O)N(C)C)Cc1ccco1
• InChI: InChI=1S/C14H21N3O5S/c1-15(2)23(20,21)17-7-11-6-16(8-12-4-3-5-22-12)9-14(11,10-17)13(18)19/h3-5,11H,6-10H2,1-2H3,(H,18,19)/t11-,14-/m0/s1
• InChIKey: JHBUDGOTLLPUEK-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3226256
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.7782147
• LogD (pH = 7.4): -3.8218272
• Log P: -3.7779381
• Molar Refractivity: 83.1015 cm^3
• Polarizability: 33.1593 Å^3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.92
• LOG S: -4.3
• Polar Surface Area: 94.3 Å^2
• Rotatable Bonds: 3