(3aS,6aS)-2-(ethanesulfonyl)-5-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid

• ChemBase ID: 340525
• Molecular Formular: C16H25N3O5S
• Molecular Mass: 371.4518
• Monoisotopic Mass: 371.15149192
• SMILES: [C@@]12([C@H](CN(S(=O)(=O)CC)C1)CN(C2)Cc1nc(oc1)C(C)C)C(=O)O
• Canonical SMILES: CCS(=O)(=O)N1C[C@H]2[C@@](C1)(CN(C2)Cc1coc(n1)C(C)C)C(=O)O
• InChI: InChI=1S/C16H25N3O5S/c1-4-25(22,23)19-6-12-5-18(9-16(12,10-19)15(20)21)7-13-8-24-14(17-13)11(2)3/h8,11-12H,4-7,9-10H2,1-3H3,(H,20,21)/t12-,16-/m0/s1
• InChIKey: SZEKOVUWUYXTSA-LRDDRELGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3aS,6aS)-2-(ethanesulfonyl)-5-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• IUPAC Traditional name: (3aS,6aS)-2-(ethanesulfonyl)-5-[(2-isopropyl-1,3-oxazol-4-yl)methyl]-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
• Synonyms: (3aS*,6aS*)-2-(ethylsulfonyl)-5-[(2-isopropyl-1,3-oxazol-4-yl)methyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0801134
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8790326
• LogD (pH = 7.4): -3.2099133
• Log P: -2.8766816
• Molar Refractivity: 90.8442 cm^3
• Polarizability: 36.198097 Å^3
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.55
• LOG S: -4.45
• Polar Surface Area: 103.95 Å^2
• Rotatable Bonds: 5