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

• ChemBase ID: 638696
• Molecular Formular: C27H30N4O2
• Molecular Mass: 442.5527
• Monoisotopic Mass: 442.23687622
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)Cc2ccc(cc2)OC)CCC3)c(nn(c1)C)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C27H30N4O2/c1-29-18-23(25(28-29)20-7-4-3-5-8-20)24-15-21-17-30(16-19-9-11-22(33-2)12-10-19)26(32)27(21)13-6-14-31(24)27/h3-5,7-12,18,21,24H,6,13-17H2,1-2H3/t21-,24-,27-/m0/s1
• InChIKey: NENWRKIQVAFVHL-DDZLNHKNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6034546
• LogD (pH = 7.4): 2.2686563
• Log P: 3.7084773
• Molar Refractivity: 139.5467 cm^3
• Polarizability: 50.935917 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: 3.5
• LOG S: -3.32
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 4