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

• ChemBase ID: 356638
• Molecular Formular: C27H30N4O
• Molecular Mass: 426.5533
• Monoisotopic Mass: 426.2419616
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)Cc2c(C)cccc2)CCC3)c(nn(c1)C)c1ccccc1
• Canonical SMILES: Cn1cc(c(n1)c1ccccc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1C
• InChI: InChI=1S/C27H30N4O/c1-19-9-6-7-12-21(19)16-30-17-22-15-24(31-14-8-13-27(22,31)26(30)32)23-18-29(2)28-25(23)20-10-4-3-5-11-20/h3-7,9-12,18,22,24H,8,13-17H2,1-2H3/t22-,24-,27-/m0/s1
• InChIKey: DTXAXMOJMCSHIW-DPPGTGKWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-5-(1-methyl-3-phenyl-1H-pyrazol-4-yl)-2-[(2-methylphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-5-(1-methyl-3-phenylpyrazol-4-yl)-2-[(2-methylphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-2-(2-methylbenzyl)-5-(1-methyl-3-phenyl-1H-pyrazol-4-yl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.267999
• LogD (pH = 7.4): 2.9292326
• Log P: 4.37957
• Molar Refractivity: 138.1247 cm^3
• Polarizability: 50.208927 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.03
• LOG S: -4.05
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4