(3aS,6aS)-2-[(dimethyl-1,2-oxazol-4-yl)sulfonyl]-5-methyl-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 533069
• Molecular Formular: C13H19N3O5S
• Molecular Mass: 329.37206
• Monoisotopic Mass: 329.10454172
• SMILES: S(=O)(=O)(c1c(onc1C)C)N1C[C@@]2([C@H](C1)CN(C2)C)C(=O)O
• Canonical SMILES: CN1C[C@@H]2[C@](C1)(CN(C2)S(=O)(=O)c1c(C)noc1C)C(=O)O
• InChI: InChI=1S/C13H19N3O5S/c1-8-11(9(2)21-14-8)22(19,20)16-5-10-4-15(3)6-13(10,7-16)12(17)18/h10H,4-7H2,1-3H3,(H,17,18)/t10-,13-/m0/s1
• InChIKey: CFNUALQUXFQQTH-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9502559
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.7508318
• LogD (pH = 7.4): -3.7742903
• Log P: -3.7508376
• Molar Refractivity: 78.8621 cm^3
• Polarizability: 30.64235 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.38
• LOG S: -4.0
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 2