(5S,9aS,9bS)-2-[(5-methylfuran-2-yl)methyl]-5-[1-(propan-2-yl)-1H-pyrazol-4-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one

• ChemBase ID: 333393
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cn(nc1)C(C)C)Cc1oc(cc1)C)CCC2
• Canonical SMILES: Cc1ccc(o1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cnn(c1)C(C)C
• InChI: InChI=1S/C21H28N4O2/c1-14(2)25-11-16(10-22-25)19-9-17-12-23(13-18-6-5-15(3)27-18)20(26)21(17)7-4-8-24(19)21/h5-6,10-11,14,17,19H,4,7-9,12-13H2,1-3H3/t17-,19-,21-/m0/s1
• InChIKey: WFCOCHIHRGYCAU-CUWPLCDZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-2-[(5-methylfuran-2-yl)methyl]-5-[1-(propan-2-yl)-1H-pyrazol-4-yl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-5-(1-isopropylpyrazol-4-yl)-2-[(5-methylfuran-2-yl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-5-(1-isopropyl-1H-pyrazol-4-yl)-2-[(5-methyl-2-furyl)methyl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.3215407
• LogD (pH = 7.4): 1.3857049
• Log P: 1.8662637
• Molar Refractivity: 115.0273 cm^3
• Polarizability: 39.7691 Å^3
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.29
• LOG S: -3.27
• Polar Surface Area: 54.51 Å^2
• Rotatable Bonds: 3