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

ChemBase ID: 340227
Molecular Formular: C25H34N4O2
Molecular Mass: 422.56306
Monoisotopic Mass: 422.26817635
SMILES and InChIs

SMILES:
c1(c(n(nc1C)C(C)C)C)[C@H]1N2[C@@]3(C(=O)N(C[C@@H]3C1)Cc1c(OC)cccc1)CCC2
Canonical SMILES:
COc1ccccc1CN1C[C@H]2[C@]3(C1=O)CCCN3[C@@H](C2)c1c(C)nn(c1C)C(C)C
InChI:
InChI=1S/C25H34N4O2/c1-16(2)29-18(4)23(17(3)26-29)21-13-20-15-27(14-19-9-6-7-10-22(19)31-5)24(30)25(20)11-8-12-28(21)25/h6-7,9-10,16,20-21H,8,11-15H2,1-5H3/t20-,21-,25-/m0/s1
InChIKey:
ODNBBMKSZCMTGP-WATLYSKOSA-N

Cite this record

CBID:340227 http://www.chembase.cn/molecule-340227.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(5S,9aS,9bS)-5-[3,5-dimethyl-1-(propan-2-yl)-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-isopropyl-3,5-dimethylpyrazol-4-yl)-2-[(2-methoxyphenyl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
Synonyms
(3aS*,5S*,9aS*)-5-(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)-2-(2-methoxybenzyl)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 13843087 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) 0.015005582  LogD (pH = 7.4) 1.7833486 
Log P 2.779716  Molar Refractivity 133.6911 cm3
Polarizability 47.173233 Å3 Polar Surface Area 50.6 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.97  LOG S -4.17 
Polar Surface Area 50.6 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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