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

• ChemBase ID: 561212
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cn(nc1)CC)Cc1c(OC)cccc1)CCC2
• Canonical SMILES: COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1cnn(c1)CC
• InChI: InChI=1S/C22H28N4O2/c1-3-25-14-17(12-23-25)19-11-18-15-24(13-16-7-4-5-8-20(16)28-2)21(27)22(18)9-6-10-26(19)22/h4-5,7-8,12,14,18-19H,3,6,9-11,13,15H2,1-2H3/t18-,19-,22-/m0/s1
• InChIKey: JSFUAZIFWRGACR-IPJJNNNSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5S,9aS,9bS)-5-(1-ethyl-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-ethylpyrazol-4-yl)-2-[(2-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
• Synonyms: (3aS*,5S*,9aS*)-5-(1-ethyl-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): -0.43787047
• LogD (pH = 7.4): 1.3266257
• Log P: 2.0322094
• Molar Refractivity: 119.5311 cm^3
• Polarizability: 41.808228 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: 2.23
• LOG S: -3.1
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 3