(3aS,6aS)-2-cyclopropanecarbonyl-5-(thiophene-2-sulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 693202
• Molecular Formular: C15H18N2O5S2
• Molecular Mass: 370.44382
• Monoisotopic Mass: 370.06571369
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)CN(C2)C(=O)C1CC1)C(=O)O)c1sccc1
• Canonical SMILES: O=C(N1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)c1cccs1)C(=O)O)C1CC1
• InChI: InChI=1S/C15H18N2O5S2/c18-13(10-3-4-10)16-6-11-7-17(9-15(11,8-16)14(19)20)24(21,22)12-2-1-5-23-12/h1-2,5,10-11H,3-4,6-9H2,(H,19,20)/t11-,15-/m0/s1
• InChIKey: OLFNFOQYYPHMJG-NHYWBVRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-cyclopropanecarbonyl-5-(thiophene-2-sulfonyl)-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-cyclopropanecarbonyl-5-(thiophene-2-sulfonyl)-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(cyclopropylcarbonyl)-5-(2-thienylsulfonyl)hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.8623555
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.40539
• LogD (pH = 7.4): -2.9960165
• Log P: 0.23662433
• Molar Refractivity: 85.615 cm^3
• Polarizability: 34.295025 Å^3
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -3.24
• Polar Surface Area: 94.99 Å^2
• Rotatable Bonds: 3