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

ChemBase ID: 341687
Molecular Formular: C26H28N4O
Molecular Mass: 412.52672
Monoisotopic Mass: 412.22631154
SMILES and InChIs

SMILES:
N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cn(nc1)c1ccccc1)CCc1ccccc1)CCC2
Canonical SMILES:
O=C1N(CCc2ccccc2)C[C@H]2[C@]31CCCN3[C@@H](C2)c1cnn(c1)c1ccccc1
InChI:
InChI=1S/C26H28N4O/c31-25-26-13-7-14-29(26)24(21-17-27-30(18-21)23-10-5-2-6-11-23)16-22(26)19-28(25)15-12-20-8-3-1-4-9-20/h1-6,8-11,17-18,22,24H,7,12-16,19H2/t22-,24-,26-/m0/s1
InChIKey:
LQPPDYYHHJFVCM-GVUKDKGQSA-N

Cite this record

CBID:341687 http://www.chembase.cn/molecule-341687.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5S,9aS,9bS)-5-(1-phenyl-1H-pyrazol-4-yl)-2-(2-phenylethyl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
IUPAC Traditional name
(5S,9aS,9bS)-2-(2-phenylethyl)-5-(1-phenylpyrazol-4-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
Synonyms
(3aS*,5S*,9aS*)-2-(2-phenylethyl)-5-(1-phenyl-1H-pyrazol-4-yl)hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-one

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 14053534 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 1.1249475  LogD (pH = 7.4) 2.8989825 
Log P 3.7796924  Molar Refractivity 122.5326 cm3
Polarizability 47.830307 Å3 Polar Surface Area 41.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.11  LOG S -4.9 
Polar Surface Area 41.37 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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