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8-(2-amino-3-fluoropropanoyl)-2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one

ChemBase ID: 450045
Molecular Formular: C18H23ClFN3O2
Molecular Mass: 367.8455232
Monoisotopic Mass: 367.14628289
SMILES and InChIs

SMILES:
N1(C(=O)CC2(C1)CCN(C(=O)C(N)CF)CC2)Cc1ccc(Cl)cc1
Canonical SMILES:
FCC(C(=O)N1CCC2(CC1)CC(=O)N(C2)Cc1ccc(cc1)Cl)N
InChI:
InChI=1S/C18H23ClFN3O2/c19-14-3-1-13(2-4-14)11-23-12-18(9-16(23)24)5-7-22(8-6-18)17(25)15(21)10-20/h1-4,15H,5-12,21H2
InChIKey:
IXNUTWOYNYOLMQ-UHFFFAOYSA-N

Cite this record

CBID:450045 http://www.chembase.cn/molecule-450045.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-(2-amino-3-fluoropropanoyl)-2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
IUPAC Traditional name
8-(2-amino-3-fluoropropanoyl)-2-[(4-chlorophenyl)methyl]-2,8-diazaspiro[4.5]decan-3-one
Synonyms
2-(4-chlorobenzyl)-8-(3-fluoroalanyl)-2,8-diazaspiro[4.5]decan-3-one

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)
Acid pKa 16.712452  H Acceptors
H Donor LogD (pH = 5.5) -1.007863 
LogD (pH = 7.4) 0.4649058  Log P 0.6743725 
Molar Refractivity 93.943 cm3 Polarizability 36.53083 Å3
Polar Surface Area 66.64 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.81  LOG S -3.43 
Polar Surface Area 66.64 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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