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methyl 4-[(5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-1-oxo-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-5-yl]benzoate

ChemBase ID: 341103
Molecular Formular: C25H28N2O3
Molecular Mass: 404.50142
Monoisotopic Mass: 404.20999277
SMILES and InChIs

SMILES:
N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1ccc(C(=O)OC)cc1)Cc1c(C)cccc1)CCC2
Canonical SMILES:
COC(=O)c1ccc(cc1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccccc1C
InChI:
InChI=1S/C25H28N2O3/c1-17-6-3-4-7-20(17)15-26-16-21-14-22(27-13-5-12-25(21,27)24(26)29)18-8-10-19(11-9-18)23(28)30-2/h3-4,6-11,21-22H,5,12-16H2,1-2H3/t21-,22-,25-/m0/s1
InChIKey:
YWOIDTJRYDFLCK-HWBMXIPRSA-N

Cite this record

CBID:341103 http://www.chembase.cn/molecule-341103.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 4-[(5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-1-oxo-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-5-yl]benzoate
IUPAC Traditional name
methyl 4-[(5S,9aS,9bS)-2-[(2-methylphenyl)methyl]-1-oxo-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-5-yl]benzoate
Synonyms
methyl 4-[(3aS*,5S*,9aS*)-2-(2-methylbenzyl)-1-oxooctahydro-7H-pyrrolo[3,4-g]pyrrolizin-5-yl]benzoate

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13973475 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) 1.0318655  LogD (pH = 7.4) 2.7798905 
Log P 3.922111  Molar Refractivity 116.4824 cm3
Polarizability 45.063812 Å3 Polar Surface Area 49.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.08  LOG S -3.92 
Polar Surface Area 49.85 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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