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7-[(4-fluorophenyl)methyl]-2-(1-phenyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane

ChemBase ID: 341508
Molecular Formular: C25H27FN4O
Molecular Mass: 418.5064832
Monoisotopic Mass: 418.21688972
SMILES and InChIs

SMILES:
c1(C(=O)N2CC3(CN(Cc4ccc(F)cc4)CCC3)CC2)cn(nc1)c1ccccc1
Canonical SMILES:
Fc1ccc(cc1)CN1CCCC2(C1)CCN(C2)C(=O)c1cnn(c1)c1ccccc1
InChI:
InChI=1S/C25H27FN4O/c26-22-9-7-20(8-10-22)16-28-13-4-11-25(18-28)12-14-29(19-25)24(31)21-15-27-30(17-21)23-5-2-1-3-6-23/h1-3,5-10,15,17H,4,11-14,16,18-19H2
InChIKey:
NCDBJRCABRETPB-UHFFFAOYSA-N

Cite this record

CBID:341508 http://www.chembase.cn/molecule-341508.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-[(4-fluorophenyl)methyl]-2-(1-phenyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
IUPAC Traditional name
7-[(4-fluorophenyl)methyl]-2-(1-phenylpyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decane
Synonyms
7-(4-fluorobenzyl)-2-[(1-phenyl-1H-pyrazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 1.1582823  LogD (pH = 7.4) 2.9322157 
Log P 3.7720141  Molar Refractivity 120.9021 cm3
Polarizability 46.126026 Å3 Polar Surface Area 41.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.24  LOG S -5.75 
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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INTERNET

INTERNET

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