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9-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3,9-diazaspiro[5.5]undecane-2,4-dione
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ChemBase ID:
322427
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Molecular Formular:
C21H30N2O3
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Molecular Mass:
358.4745
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Monoisotopic Mass:
358.22564283
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SMILES and InChIs
SMILES:
N1C(=O)CC2(CC1=O)CCN(Cc1ccc(CCC(O)(C)C)cc1)CC2
Canonical SMILES:
CC(CCc1ccc(cc1)CN1CCC2(CC1)CC(=O)NC(=O)C2)(O)C
InChI:
InChI=1S/C21H30N2O3/c1-20(2,26)8-7-16-3-5-17(6-4-16)15-23-11-9-21(10-12-23)13-18(24)22-19(25)14-21/h3-6,26H,7-15H2,1-2H3,(H,22,24,25)
InChIKey:
WQSIBXNIGCLNBP-UHFFFAOYSA-N
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Cite this record
CBID:322427 http://www.chembase.cn/molecule-322427.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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9-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3,9-diazaspiro[5.5]undecane-2,4-dione
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IUPAC Traditional name
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9-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-3,9-diazaspiro[5.5]undecane-2,4-dione
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Synonyms
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9-[4-(3-hydroxy-3-methylbutyl)benzyl]-3,9-diazaspiro[5.5]undecane-2,4-dione
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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11.795213
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-1.4242374
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LogD (pH = 7.4)
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0.24789673
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Log P
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1.668772
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Molar Refractivity
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102.2725 cm3
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Polarizability
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39.83965 Å3
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Polar Surface Area
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69.64 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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2
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Log P
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2.44
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LOG S
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-3.9
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Polar Surface Area
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69.64 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent