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2-methyl-4-(4-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenyl)butan-2-ol

ChemBase ID: 510280
Molecular Formular: C21H33NO2
Molecular Mass: 331.49222
Monoisotopic Mass: 331.2511293
SMILES and InChIs

SMILES:
N1(Cc2ccc(CCC(O)(C)C)cc2)CCC2(CC1)CCOCC2
Canonical SMILES:
CC(CCc1ccc(cc1)CN1CCC2(CC1)CCOCC2)(O)C
InChI:
InChI=1S/C21H33NO2/c1-20(2,23)8-7-18-3-5-19(6-4-18)17-22-13-9-21(10-14-22)11-15-24-16-12-21/h3-6,23H,7-17H2,1-2H3
InChIKey:
ZFWAZJJSDUNIRY-UHFFFAOYSA-N

Cite this record

CBID:510280 http://www.chembase.cn/molecule-510280.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-4-(4-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenyl)butan-2-ol
IUPAC Traditional name
2-methyl-4-(4-{3-oxa-9-azaspiro[5.5]undecan-9-ylmethyl}phenyl)butan-2-ol
Synonyms
2-methyl-4-[4-(3-oxa-9-azaspiro[5.5]undec-9-ylmethyl)phenyl]-2-butanol

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)
Acid pKa 15.385124  H Acceptors
H Donor LogD (pH = 5.5) 0.14628844 
LogD (pH = 7.4) 1.8423802  Log P 3.1925905 
Molar Refractivity 100.5446 cm3 Polarizability 39.267548 Å3
Polar Surface Area 32.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.7  LOG S -2.92 
Polar Surface Area 32.7 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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