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

• ChemBase ID: 342932
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: [C@@]12([C@H](CN(C1)C1CCCCC1)CN(C2)Cc1nc(on1)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)[C@@]12CN(C[C@H]2CN(C1)C1CCCCC1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C19H30N4O3/c1-13(2)17-20-16(21-26-17)10-22-8-14-9-23(15-6-4-3-5-7-15)12-19(14,11-22)18(24)25/h13-15H,3-12H2,1-2H3,(H,24,25)/t14-,19-/m0/s1
• InChIKey: AYVSOTPUGKGQRP-LIRRHRJNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.748086
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.48899183
• LogD (pH = 7.4): -0.3028999
• Log P: -0.30037892
• Molar Refractivity: 99.0534 cm^3
• Polarizability: 38.07574 Å^3
• Polar Surface Area: 82.7 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: 3.0
• LOG S: -6.47
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5