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2-(2,5-difluorophenyl)-1-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethan-1-one

ChemBase ID: 510176
Molecular Formular: C22H28F2N2O3
Molecular Mass: 406.4661264
Monoisotopic Mass: 406.20679921
SMILES and InChIs

SMILES:
C1(C2(C1)CCN(C(=O)Cc1c(ccc(c1)F)F)CC2)C(=O)N1C[C@H](O[C@H](C1)C)C
Canonical SMILES:
C[C@@H]1O[C@H](C)CN(C1)C(=O)C1CC21CCN(CC2)C(=O)Cc1cc(F)ccc1F
InChI:
InChI=1S/C22H28F2N2O3/c1-14-12-26(13-15(2)29-14)21(28)18-11-22(18)5-7-25(8-6-22)20(27)10-16-9-17(23)3-4-19(16)24/h3-4,9,14-15,18H,5-8,10-13H2,1-2H3/t14-,15+,18?
InChIKey:
JFKDVJGFFIRZRE-MVVMVCHASA-N

Cite this record

CBID:510176 http://www.chembase.cn/molecule-510176.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,5-difluorophenyl)-1-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethan-1-one
IUPAC Traditional name
2-(2,5-difluorophenyl)-1-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}ethanone
Synonyms
6-[(2,5-difluorophenyl)acetyl]-1-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-6-azaspiro[2.5]octane

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 40484720 external link Add to cart
Data Source Data ID Price
ChemBridge
40484720 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 1.9883132  LogD (pH = 7.4) 1.9883175 
Log P 1.9883176  Molar Refractivity 104.5451 cm3
Polarizability 40.13153 Å3 Polar Surface Area 49.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.25  LOG S -3.77 
Polar Surface Area 49.85 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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