4-{2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]phenyl}-4H-1,2,4-triazole

• ChemBase ID: 589967
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: N1(C(=O)c2c(n3cnnc3)cccc2)C[C@@H]2[C@H](C1)CNC2
• Canonical SMILES: O=C(c1ccccc1n1cnnc1)N1C[C@@H]2[C@H](C1)CNC2
• InChI: InChI=1S/C15H17N5O/c21-15(19-7-11-5-16-6-12(11)8-19)13-3-1-2-4-14(13)20-9-17-18-10-20/h1-4,9-12,16H,5-8H2/t11-,12+
• InChIKey: NPHRHDIJXMJZGV-TXEJJXNPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{2-[(3aR,6aS)-octahydropyrrolo[3,4-c]pyrrole-2-carbonyl]phenyl}-4H-1,2,4-triazole
• IUPAC Traditional name: 4-{2-[(3aR,6aS)-hexahydro-1H-pyrrolo[3,4-c]pyrrole-2-carbonyl]phenyl}-1,2,4-triazole
• Synonyms: (3aR*,6aS*)-2-[2-(4H-1,2,4-triazol-4-yl)benzoyl]octahydropyrrolo[3,4-c]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.9768028
• LogD (pH = 7.4): -3.8650038
• Log P: -0.73627394
• Molar Refractivity: 91.4092 cm^3
• Polarizability: 30.489079 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.89
• LOG S: -1.82
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 2