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

• ChemBase ID: 340227
• Molecular Formular: C25H34N4O2
• Molecular Mass: 422.56306
• Monoisotopic Mass: 422.26817635
• SMILES: c1(c(n(nc1C)C(C)C)C)[C@H]1N2[C@@]3(C(=O)N(C[C@@H]3C1)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C25H34N4O2/c1-16(2)29-18(4)23(17(3)26-29)21-13-20-15-27(14-19-9-6-7-10-22(19)31-5)24(30)25(20)11-8-12-28(21)25/h6-7,9-10,16,20-21H,8,11-15H2,1-5H3/t20-,21-,25-/m0/s1
• InChIKey: ODNBBMKSZCMTGP-WATLYSKOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.015005582
• LogD (pH = 7.4): 1.7833486
• Log P: 2.779716
• Molar Refractivity: 133.6911 cm^3
• Polarizability: 47.173233 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.97
• LOG S: -4.17
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3