1-[(3aS,6aS)-5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-octahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylbutan-1-one

• ChemBase ID: 462112
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: N1(C(=O)CC(C)C)[C@H]2[C@H](CN(Cc3c(n[nH]c3)c3ccc(cc3)F)C2)CC1
• Canonical SMILES: CC(CC(=O)N1CC[C@@H]2[C@H]1CN(C2)Cc1c[nH]nc1c1ccc(cc1)F)C
• InChI: InChI=1S/C21H27FN4O/c1-14(2)9-20(27)26-8-7-16-11-25(13-19(16)26)12-17-10-23-24-21(17)15-3-5-18(22)6-4-15/h3-6,10,14,16,19H,7-9,11-13H2,1-2H3,(H,23,24)/t16-,19+/m0/s1
• InChIKey: URZPTXQZCMXRFP-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3aS,6aS)-5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-octahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylbutan-1-one
• IUPAC Traditional name: 1-[(3aS,6aS)-5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-methylbutan-1-one
• Synonyms: (3aS,6aS)-5-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-1-(3-methylbutanoyl)octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.501377
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.27469838
• LogD (pH = 7.4): 2.0439868
• Log P: 3.0262592
• Molar Refractivity: 104.5869 cm^3
• Polarizability: 41.10281 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.69
• LOG S: -4.2
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5