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2-ethyl-9-(1H-imidazol-4-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
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ChemBase ID:
510072
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Molecular Formular:
C21H28N4O
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Molecular Mass:
352.47322
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Monoisotopic Mass:
352.22631154
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SMILES and InChIs
SMILES:
C1(=O)N(CC2(CC1c1ccccc1)CCN(Cc1nc[nH]c1)CC2)CC
Canonical SMILES:
CCN1CC2(CCN(CC2)Cc2c[nH]cn2)CC(C1=O)c1ccccc1
InChI:
InChI=1S/C21H28N4O/c1-2-25-15-21(12-19(20(25)26)17-6-4-3-5-7-17)8-10-24(11-9-21)14-18-13-22-16-23-18/h3-7,13,16,19H,2,8-12,14-15H2,1H3,(H,22,23)
InChIKey:
ICEDQOHAVPYQPL-UHFFFAOYSA-N
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Cite this record
CBID:510072 http://www.chembase.cn/molecule-510072.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-ethyl-9-(1H-imidazol-4-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
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IUPAC Traditional name
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2-ethyl-9-(1H-imidazol-4-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
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Synonyms
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2-ethyl-9-(1H-imidazol-4-ylmethyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
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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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12.908648
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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-0.20411362
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LogD (pH = 7.4)
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1.3410527
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Log P
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1.795786
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Molar Refractivity
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103.6135 cm3
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Polarizability
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40.112305 Å3
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Polar Surface Area
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52.23 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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1.73
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LOG S
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-3.25
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Polar Surface Area
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52.23 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent