(3aR,6aR)-2-acetyl-5-{[4-(methylsulfamoyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 357521
• Molecular Formular: C17H23N3O5S
• Molecular Mass: 381.44662
• Monoisotopic Mass: 381.13584185
• SMILES: [C@]12([C@@H](CN(C1)C(=O)C)CN(C2)Cc1ccc(S(=O)(=O)NC)cc1)C(=O)O
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)CN1C[C@H]2[C@@](C1)(CN(C2)C(=O)C)C(=O)O
• InChI: InChI=1S/C17H23N3O5S/c1-12(21)20-9-14-8-19(10-17(14,11-20)16(22)23)7-13-3-5-15(6-4-13)26(24,25)18-2/h3-6,14,18H,7-11H2,1-2H3,(H,22,23)/t14-,17-/m1/s1
• InChIKey: ZAITYJXIPHGVJB-RHSMWYFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aR,6aR)-2-acetyl-5-{[4-(methylsulfamoyl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aR,6aR)-2-acetyl-5-{[4-(methylsulfamoyl)phenyl]methyl}-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aR*,6aR*)-2-acetyl-5-{4-[(methylamino)sulfonyl]benzyl}hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8211386
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.5014992
• LogD (pH = 7.4): -3.5347247
• Log P: -3.5019686
• Molar Refractivity: 95.5961 cm^3
• Polarizability: 37.73959 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.16
• LOG S: -3.15
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 4