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8-(3-fluorobenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
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ChemBase ID:
470656
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Molecular Formular:
C21H25FN4O2
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Molecular Mass:
384.4472032
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Monoisotopic Mass:
384.19615428
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SMILES and InChIs
SMILES:
N1(C(=O)c2cc(F)ccc2)CC2(CN(C(=O)CC2)CCc2nc[nH]c2)CCC1
Canonical SMILES:
Fc1cccc(c1)C(=O)N1CCCC2(C1)CCC(=O)N(C2)CCc1nc[nH]c1
InChI:
InChI=1S/C21H25FN4O2/c22-17-4-1-3-16(11-17)20(28)26-9-2-7-21(14-26)8-5-19(27)25(13-21)10-6-18-12-23-15-24-18/h1,3-4,11-12,15H,2,5-10,13-14H2,(H,23,24)
InChIKey:
CCJPBKGRJTXEBB-UHFFFAOYSA-N
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Cite this record
CBID:470656 http://www.chembase.cn/molecule-470656.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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8-(3-fluorobenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
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IUPAC Traditional name
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8-(3-fluorobenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-diazaspiro[5.5]undecan-3-one
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Synonyms
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8-(3-fluorobenzoyl)-2-[2-(1H-imidazol-4-yl)ethyl]-2,8-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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13.101818
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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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0.5898578
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LogD (pH = 7.4)
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1.3268728
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Log P
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1.3788787
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Molar Refractivity
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103.8989 cm3
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Polarizability
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39.275345 Å3
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Polar Surface Area
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69.3 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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0.83
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LOG S
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-2.71
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Polar Surface Area
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69.3 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