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

• ChemBase ID: 708759
• Molecular Formular: C18H26N4O4
• Molecular Mass: 362.42344
• Monoisotopic Mass: 362.19540533
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1nc(on1)C(C)C)C(=O)O
• Canonical SMILES: O=C(N1C[C@H]2[C@@](C1)(CN(C2)Cc1noc(n1)C(C)C)C(=O)O)C1CCC1
• InChI: InChI=1S/C18H26N4O4/c1-11(2)15-19-14(20-26-15)8-21-6-13-7-22(16(23)12-4-3-5-12)10-18(13,9-21)17(24)25/h11-13H,3-10H2,1-2H3,(H,24,25)/t13-,18-/m0/s1
• InChIKey: IPNKGQWRWGVVLC-UGSOOPFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Log P: -1.1832541
• Molar Refractivity: 94.3106 cm^3
• Polarizability: 35.98917 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 3.291708
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.1947397
• LogD (pH = 7.4): -1.7894022

供应商提供(Chembridge)

• Log P: 1.28
• LOG S: -2.94
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 5
• H Acceptors: 7
• H Donor: 1