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2-ethyl-9-(1H-imidazol-4-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

ChemBase ID: 510072
Molecular Formular: C21H28N4O
Molecular Mass: 352.47322
Monoisotopic Mass: 352.22631154
SMILES and InChIs

SMILES:
C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1nc[nH]c1)CC2)CC
Canonical SMILES:
CCN1CC2(CCN(CC2)Cc2c[nH]cn2)CC(C1=O)c1ccccc1
InChI:
InChI=1S/C21H28N4O/c1-2-25-15-21(12-19(20(25)26)17-6-4-3-5-7-17)8-10-24(11-9-21)14-18-13-22-16-23-18/h3-7,13,16,19H,2,8-12,14-15H2,1H3,(H,22,23)
InChIKey:
ICEDQOHAVPYQPL-UHFFFAOYSA-N

Cite this record

CBID:510072 http://www.chembase.cn/molecule-510072.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethyl-9-(1H-imidazol-4-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
IUPAC Traditional name
2-ethyl-9-(1H-imidazol-4-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
Synonyms
2-ethyl-9-(1H-imidazol-4-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-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 12.908648  H Acceptors
H Donor LogD (pH = 5.5) -0.20411362 
LogD (pH = 7.4) 1.3410527  Log P 1.795786 
Molar Refractivity 103.6135 cm3 Polarizability 40.112305 Å3
Polar Surface Area 52.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.73  LOG S -3.25 
Polar Surface Area 52.23 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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