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(3S,7S,8aS)-7-({[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-3-[(4-hydroxyphenyl)methyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione

ChemBase ID: 865785
Molecular Formular: C24H24FN5O3
Molecular Mass: 449.4774632
Monoisotopic Mass: 449.18631787
SMILES and InChIs

SMILES:
N12C(=O)[C@@H](NC(=O)[C@@H]1C[C@@H](C2)NCc1cn(nc1)c1cc(F)ccc1)Cc1ccc(cc1)O
Canonical SMILES:
Oc1ccc(cc1)C[C@@H]1NC(=O)[C@H]2N(C1=O)C[C@H](C2)NCc1cnn(c1)c1cccc(c1)F
InChI:
InChI=1S/C24H24FN5O3/c25-17-2-1-3-19(9-17)30-13-16(12-27-30)11-26-18-10-22-23(32)28-21(24(33)29(22)14-18)8-15-4-6-20(31)7-5-15/h1-7,9,12-13,18,21-22,26,31H,8,10-11,14H2,(H,28,32)/t18-,21-,22-/m0/s1
InChIKey:
MWFLNVAYOHPAMP-NYVOZVTQSA-N

Cite this record

CBID:865785 http://www.chembase.cn/molecule-865785.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,7S,8aS)-7-({[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-3-[(4-hydroxyphenyl)methyl]-octahydropyrrolo[1,2-a]piperazine-1,4-dione
IUPAC Traditional name
(3S,7S,8aS)-7-({[1-(3-fluorophenyl)pyrazol-4-yl]methyl}amino)-3-[(4-hydroxyphenyl)methyl]-hexahydropyrrolo[1,2-a]piperazine-1,4-dione
Synonyms
(3S,7S,8aS)-7-({[1-(3-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)-3-(4-hydroxybenzyl)hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 66737553 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)
Acid pKa 9.511529  H Acceptors
H Donor LogD (pH = 5.5) -0.96963173 
LogD (pH = 7.4) 0.7468916  Log P 1.4861819 
Molar Refractivity 119.8245 cm3 Polarizability 46.341064 Å3
Polar Surface Area 99.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.15  LOG S -2.8 
Polar Surface Area 99.49 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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