3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-indazole

• ChemBase ID: 697065
• Molecular Formular: C14H16N4O
• Molecular Mass: 256.30304
• Monoisotopic Mass: 256.13241115
• SMILES: c1(C(=O)N2[C@H]3[C@@H](CC2)CNC3)n[nH]c2c1cccc2
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)N1CC[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C14H16N4O/c19-14(18-6-5-9-7-15-8-12(9)18)13-10-3-1-2-4-11(10)16-17-13/h1-4,9,12,15H,5-8H2,(H,16,17)/t9-,12+/m0/s1
• InChIKey: YQJBYRGSRADNDJ-JOYOIKCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-indazole
• IUPAC Traditional name: 3-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-1H-indazole
• Synonyms: 3-[(3aS,6aS)-hexahydropyrrolo[3,4-b]pyrrol-1(2H)-ylcarbonyl]-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.009419
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6640222
• LogD (pH = 7.4): -2.2706122
• Log P: -0.22238536
• Molar Refractivity: 72.5487 cm^3
• Polarizability: 28.603075 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.59
• LOG S: -1.88
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 1