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8-(oxan-3-yl)-3-{2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one

ChemBase ID: 322540
Molecular Formular: C21H38N4O3
Molecular Mass: 394.55142
Monoisotopic Mass: 394.2943911
SMILES and InChIs

SMILES:
C1(=O)N(CC2(O1)CCN(CC2)C1COCCC1)CCN1CCN(CC1)C(C)C
Canonical SMILES:
O=C1OC2(CN1CCN1CCN(CC1)C(C)C)CCN(CC2)C1CCCOC1
InChI:
InChI=1S/C21H38N4O3/c1-18(2)23-12-9-22(10-13-23)11-14-25-17-21(28-20(25)26)5-7-24(8-6-21)19-4-3-15-27-16-19/h18-19H,3-17H2,1-2H3
InChIKey:
SIZYTKDMYZANQJ-UHFFFAOYSA-N

Cite this record

CBID:322540 http://www.chembase.cn/molecule-322540.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-(oxan-3-yl)-3-{2-[4-(propan-2-yl)piperazin-1-yl]ethyl}-1-oxa-3,8-diazaspiro[4.5]decan-2-one
IUPAC Traditional name
3-[2-(4-isopropylpiperazin-1-yl)ethyl]-8-(oxan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
Synonyms
3-[2-(4-isopropylpiperazin-1-yl)ethyl]-8-(tetrahydro-2H-pyran-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-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)
H Acceptors H Donor
LogD (pH = 5.5) -5.1458097  LogD (pH = 7.4) -1.7263428 
Log P 0.87314093  Molar Refractivity 110.7459 cm3
Polarizability 43.669827 Å3 Polar Surface Area 48.49 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.08  LOG S -1.99 
Polar Surface Area 48.49 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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