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3-[(3-{2-[methyl(2-methylpropyl)amino]ethyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile

ChemBase ID: 450156
Molecular Formular: C22H32N4O2
Molecular Mass: 384.51508
Monoisotopic Mass: 384.25252628
SMILES and InChIs

SMILES:
C1(=O)N(CC2(O1)CCN(Cc1cc(C#N)ccc1)CC2)CCN(CC(C)C)C
Canonical SMILES:
N#Cc1cccc(c1)CN1CCC2(CC1)OC(=O)N(C2)CCN(CC(C)C)C
InChI:
InChI=1S/C22H32N4O2/c1-18(2)15-24(3)11-12-26-17-22(28-21(26)27)7-9-25(10-8-22)16-20-6-4-5-19(13-20)14-23/h4-6,13,18H,7-12,15-17H2,1-3H3
InChIKey:
BVXMRLXASIXFQP-UHFFFAOYSA-N

Cite this record

CBID:450156 http://www.chembase.cn/molecule-450156.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(3-{2-[methyl(2-methylpropyl)amino]ethyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile
IUPAC Traditional name
3-[(3-{2-[methyl(2-methylpropyl)amino]ethyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl)methyl]benzonitrile
Synonyms
3-[(3-{2-[isobutyl(methyl)amino]ethyl}-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-8-yl)methyl]benzonitrile

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) -3.107619  LogD (pH = 7.4) 0.12071905 
Log P 2.658922  Molar Refractivity 111.3521 cm3
Polarizability 43.274746 Å3 Polar Surface Area 59.81 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.99  LOG S -3.81 
Polar Surface Area 59.81 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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