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2-[3-(4-chlorophenyl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

ChemBase ID: 320213
Molecular Formular: C18H23ClN2O2
Molecular Mass: 334.84042
Monoisotopic Mass: 334.14480567
SMILES and InChIs

SMILES:
C12(C(=O)N(CCC2)C)CN(C(=O)CCc2ccc(Cl)cc2)CC1
Canonical SMILES:
Clc1ccc(cc1)CCC(=O)N1CCC2(C1)CCCN(C2=O)C
InChI:
InChI=1S/C18H23ClN2O2/c1-20-11-2-9-18(17(20)23)10-12-21(13-18)16(22)8-5-14-3-6-15(19)7-4-14/h3-4,6-7H,2,5,8-13H2,1H3
InChIKey:
GXKIMMOPWPBWMI-UHFFFAOYSA-N

Cite this record

CBID:320213 http://www.chembase.cn/molecule-320213.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(4-chlorophenyl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
IUPAC Traditional name
2-[3-(4-chlorophenyl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one
Synonyms
2-[3-(4-chlorophenyl)propanoyl]-7-methyl-2,7-diazaspiro[4.5]decan-6-one

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) 2.2519257  LogD (pH = 7.4) 2.251926 
Log P 2.251926  Molar Refractivity 90.9999 cm3
Polarizability 35.260868 Å3 Polar Surface Area 40.62 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.61  LOG S -3.87 
Polar Surface Area 40.62 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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