(3ar,6ar)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide

• ChemBase ID: 696075
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: [C@]12(C(=O)NCc3c(n4ncnc4)cccc3)[C@@H](CNC2)CNC1
• Canonical SMILES: O=C([C@]12CNC[C@@H]2CNC1)NCc1ccccc1n1cncn1
• InChI: InChI=1S/C16H20N6O/c23-15(16-8-17-6-13(16)7-18-9-16)20-5-12-3-1-2-4-14(12)22-11-19-10-21-22/h1-4,10-11,13,17-18H,5-9H2,(H,20,23)/t13-,16-
• InChIKey: OGMNEWGUOMKPEY-SAZUREKKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3ar,6ar)-N-{[2-(1H-1,2,4-triazol-1-yl)phenyl]methyl}-octahydropyrrolo[3,4-c]pyrrole-3a-carboxamide
• IUPAC Traditional name: (3ar,6ar)-N-{[2-(1,2,4-triazol-1-yl)phenyl]methyl}-hexahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxamide
• Synonyms: cis-N-[2-(1H-1,2,4-triazol-1-yl)benzyl]hexahydropyrrolo[3,4-c]pyrrole-3a(1H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.192932
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.8430557
• LogD (pH = 7.4): -5.00532
• Log P: -0.77855384
• Molar Refractivity: 87.9356 cm^3
• Polarizability: 34.0547 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.45
• LOG S: -2.4
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 4