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

• ChemBase ID: 861570
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: c1([C@H]2N3[C@@]4(C(=O)N(C[C@@H]4C2)Cc2c(OC)cccc2)CCC3)c(nn(c1)C)C
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cn(nc1C)C
• InChI: InChI=1S/C22H28N4O2/c1-15-18(14-24(2)23-15)19-11-17-13-25(12-16-7-4-5-8-20(16)28-3)21(27)22(17)9-6-10-26(19)22/h4-5,7-8,14,17,19H,6,9-13H2,1-3H3/t17-,19-,22-/m0/s1
• InChIKey: HFVCTXWECNVTPA-JLMWRMLUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-5-(1,3-dimethyl-1H-pyrazol-4-yl)-2-[(2-methoxyphenyl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
• IUPAC Traditional name: (5S,9aS,9bS)-5-(1,3-dimethylpyrazol-4-yl)-2-[(2-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-5-(1,3-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): -0.8940519
• LogD (pH = 7.4): 0.8787299
• Log P: 1.8067718
• Molar Refractivity: 119.374 cm^3
• Polarizability: 41.728436 Å^3
• Polar Surface Area: 50.6 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: 1.92
• LOG S: -2.81
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3