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

• ChemBase ID: 693586
• Molecular Formular: C19H28N4O4
• Molecular Mass: 376.45002
• Monoisotopic Mass: 376.2110554
• SMILES: [C@@]12([C@H](CN(C1)C(=O)C1CCC1)CN(C2)Cc1nc(on1)CC(C)C)C(=O)O
• Canonical SMILES: CC(Cc1onc(n1)CN1C[C@@H]2[C@](C1)(CN(C2)C(=O)C1CCC1)C(=O)O)C
• InChI: InChI=1S/C19H28N4O4/c1-12(2)6-16-20-15(21-27-16)9-22-7-14-8-23(17(24)13-4-3-5-13)11-19(14,10-22)18(25)26/h12-14H,3-11H2,1-2H3,(H,25,26)/t14-,19-/m0/s1
• InChIKey: JGQTYLTVABXBJV-LIRRHRJNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3492742
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.98713106
• LogD (pH = 7.4): -1.5687206
• Log P: -0.977637
• Molar Refractivity: 98.8857 cm^3
• Polarizability: 37.817333 Å^3
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.81
• LOG S: -3.49
• Polar Surface Area: 99.77 Å^2
• Rotatable Bonds: 6