3-(4-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-5-chloro-1-methyl-1H-pyrazol-3-yl)-5-methyl-1,2-oxazole

• ChemBase ID: 611983
• Molecular Formular: C16H22ClN5O
• Molecular Mass: 335.83178
• Monoisotopic Mass: 335.15128803
• SMILES: c1(c(nn(c1Cl)C)c1noc(c1)C)CN1C[C@H]2[C@H](N(CC2)C)C1
• Canonical SMILES: Cc1onc(c1)c1nn(c(c1CN1C[C@@H]2[C@H](C1)CCN2C)Cl)C
• InChI: InChI=1S/C16H22ClN5O/c1-10-6-13(19-23-10)15-12(16(17)21(3)18-15)8-22-7-11-4-5-20(2)14(11)9-22/h6,11,14H,4-5,7-9H2,1-3H3/t11-,14+/m0/s1
• InChIKey: XKXIKGBSMGRGIZ-SMDDNHRTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[(3aS,6aS)-1-methyl-octahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-5-chloro-1-methyl-1H-pyrazol-3-yl)-5-methyl-1,2-oxazole
• IUPAC Traditional name: 3-(4-{[(3aS,6aS)-1-methyl-hexahydropyrrolo[3,4-b]pyrrol-5-yl]methyl}-5-chloro-1-methylpyrazol-3-yl)-5-methyl-1,2-oxazole
• Synonyms: (3aS,6aS)-5-{[5-chloro-1-methyl-3-(5-methylisoxazol-3-yl)-1H-pyrazol-4-yl]methyl}-1-methyloctahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.7813317
• LogD (pH = 7.4): -0.39221483
• Log P: 1.6172278
• Molar Refractivity: 102.5644 cm^3
• Polarizability: 35.846344 Å^3
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.28
• LOG S: -0.88
• Polar Surface Area: 50.33 Å^2
• Rotatable Bonds: 3