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1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4,4,4-trifluorobutan-1-one

ChemBase ID: 398824
Molecular Formular: C19H23F5N2O
Molecular Mass: 390.390736
Monoisotopic Mass: 390.17305447
SMILES and InChIs

SMILES:
N1(C(=O)CCC(F)(F)F)CC2(CN(Cc3cc(c(cc3)F)F)CCC2)CC1
Canonical SMILES:
O=C(N1CCC2(C1)CCCN(C2)Cc1ccc(c(c1)F)F)CCC(F)(F)F
InChI:
InChI=1S/C19H23F5N2O/c20-15-3-2-14(10-16(15)21)11-25-8-1-5-18(12-25)7-9-26(13-18)17(27)4-6-19(22,23)24/h2-3,10H,1,4-9,11-13H2
InChIKey:
KPSDYODYCFRTSJ-UHFFFAOYSA-N

Cite this record

CBID:398824 http://www.chembase.cn/molecule-398824.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4,4,4-trifluorobutan-1-one
IUPAC Traditional name
1-{7-[(3,4-difluorophenyl)methyl]-2,7-diazaspiro[4.5]decan-2-yl}-4,4,4-trifluorobutan-1-one
Synonyms
7-(3,4-difluorobenzyl)-2-(4,4,4-trifluorobutanoyl)-2,7-diazaspiro[4.5]decane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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) 1.2361588  LogD (pH = 7.4) 2.9058707 
Log P 3.3099892  Molar Refractivity 92.0975 cm3
Polarizability 34.299557 Å3 Polar Surface Area 23.55 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.47  LOG S -4.04 
Polar Surface Area 23.55 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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