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1-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}-2-(3-methylphenyl)ethan-1-one

ChemBase ID: 323521
Molecular Formular: C23H32N2O3
Molecular Mass: 384.51178
Monoisotopic Mass: 384.24129289
SMILES and InChIs

SMILES:
C1(C2(C1)CCN(C(=O)Cc1cc(ccc1)C)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)Cc1cccc(c1)C
InChI:
InChI=1S/C23H32N2O3/c1-16-5-4-6-19(11-16)12-21(26)24-9-7-23(8-10-24)13-20(23)22(27)25-14-17(2)28-18(3)15-25/h4-6,11,17-18,20H,7-10,12-15H2,1-3H3/t17-,18+,20?
InChIKey:
GHQKRHOLMYHMCU-UFRUDQCGSA-N

Cite this record

CBID:323521 http://www.chembase.cn/molecule-323521.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}-2-(3-methylphenyl)ethan-1-one
IUPAC Traditional name
1-{1-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-azaspiro[2.5]octan-6-yl}-2-(3-methylphenyl)ethanone
Synonyms
1-{[(2R*,6S*)-2,6-dimethyl-4-morpholinyl]carbonyl}-6-[(3-methylphenyl)acetyl]-6-azaspiro[2.5]octane

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11444893 external link Add to cart
Data Source Data ID Price
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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) 2.2163308  LogD (pH = 7.4) 2.216335 
Log P 2.216335  Molar Refractivity 109.1535 cm3
Polarizability 42.479362 Å3 Polar Surface Area 49.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.46  LOG S -3.72 
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

INTERNET

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