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1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-(4-phenylphenyl)ethan-1-one

ChemBase ID: 321772
Molecular Formular: C23H27NO3
Molecular Mass: 365.46538
Monoisotopic Mass: 365.19909373
SMILES and InChIs

SMILES:
C12([C@@H](C[C@@H]1OC)O)CCN(C(=O)Cc1ccc(c3ccccc3)cc1)CC2
Canonical SMILES:
CO[C@H]1C[C@H](C21CCN(CC2)C(=O)Cc1ccc(cc1)c1ccccc1)O
InChI:
InChI=1S/C23H27NO3/c1-27-21-16-20(25)23(21)11-13-24(14-12-23)22(26)15-17-7-9-19(10-8-17)18-5-3-2-4-6-18/h2-10,20-21,25H,11-16H2,1H3/t20-,21+/m1/s1
InChIKey:
KBWMJYMWZKNKJY-RTWAWAEBSA-N

Cite this record

CBID:321772 http://www.chembase.cn/molecule-321772.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-(4-phenylphenyl)ethan-1-one
IUPAC Traditional name
1-[(1R,3S)-1-hydroxy-3-methoxy-7-azaspiro[3.5]nonan-7-yl]-2-(4-phenylphenyl)ethanone
Synonyms
(1R*,3S*)-7-(biphenyl-4-ylacetyl)-3-methoxy-7-azaspiro[3.5]nonan-1-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.6818  H Acceptors
H Donor LogD (pH = 5.5) 2.4256144 
LogD (pH = 7.4) 2.4256144  Log P 2.4256144 
Molar Refractivity 105.8205 cm3 Polarizability 42.61141 Å3
Polar Surface Area 49.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.97  LOG S -4.4 
Polar Surface Area 49.77 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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