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8-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one

ChemBase ID: 370116
Molecular Formular: C18H19ClN4O3
Molecular Mass: 374.82146
Monoisotopic Mass: 374.11456817
SMILES and InChIs

SMILES:
c1(C(=O)N2CCC3(OC(=O)N(C3)C)CC2)cc(n2nccc2)ccc1Cl
Canonical SMILES:
O=C1OC2(CN1C)CCN(CC2)C(=O)c1cc(ccc1Cl)n1cccn1
InChI:
InChI=1S/C18H19ClN4O3/c1-21-12-18(26-17(21)25)5-9-22(10-6-18)16(24)14-11-13(3-4-15(14)19)23-8-2-7-20-23/h2-4,7-8,11H,5-6,9-10,12H2,1H3
InChIKey:
SLJMUDIZJJVHKZ-UHFFFAOYSA-N

Cite this record

CBID:370116 http://www.chembase.cn/molecule-370116.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
IUPAC Traditional name
8-[2-chloro-5-(pyrazol-1-yl)benzoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
Synonyms
8-[2-chloro-5-(1H-pyrazol-1-yl)benzoyl]-3-methyl-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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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 1.5862796  LogD (pH = 7.4) 1.586336 
Log P 1.5863369  Molar Refractivity 97.3628 cm3
Polarizability 37.348286 Å3 Polar Surface Area 67.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.68  LOG S -3.37 
Polar Surface Area 67.67 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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