(3aS,6aS)-2-(3-methoxybenzenesulfonyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 833959
• Molecular Formular: C15H20N2O5S
• Molecular Mass: 340.3947
• Monoisotopic Mass: 340.10929275
• SMILES: S(=O)(=O)(N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)S(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)C)C(=O)O
• InChI: InChI=1S/C15H20N2O5S/c1-16-7-11-8-17(10-15(11,9-16)14(18)19)23(20,21)13-5-3-4-12(6-13)22-2/h3-6,11H,7-10H2,1-2H3,(H,18,19)/t11-,15-/m0/s1
• InChIKey: CAUWSFHAAZOWHP-NHYWBVRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(3-methoxybenzenesulfonyl)-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(3-methoxybenzenesulfonyl)-5-methyl-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-[(3-methoxyphenyl)sulfonyl]-5-methylhexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.4731648
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.604967
• LogD (pH = 7.4): -2.6255066
• Log P: -2.60533
• Molar Refractivity: 84.1421 cm^3
• Polarizability: 33.522533 Å^3
• Polar Surface Area: 87.15 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: 0.04
• LOG S: -3.78
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 3