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9-(2,8-dimethylquinoline-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
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ChemBase ID:
420300
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Molecular Formular:
C20H24N4O2
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Molecular Mass:
352.43016
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Monoisotopic Mass:
352.18992603
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SMILES and InChIs
SMILES:
c1(C(=O)N2CCC3(C(=O)NCCN3)CC2)c(nc2c(c1)cccc2C)C
Canonical SMILES:
O=C(c1cc2cccc(c2nc1C)C)N1CCC2(CC1)NCCNC2=O
InChI:
InChI=1S/C20H24N4O2/c1-13-4-3-5-15-12-16(14(2)23-17(13)15)18(25)24-10-6-20(7-11-24)19(26)21-8-9-22-20/h3-5,12,22H,6-11H2,1-2H3,(H,21,26)
InChIKey:
QOQJYJXQTUDJTP-UHFFFAOYSA-N
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Cite this record
CBID:420300 http://www.chembase.cn/molecule-420300.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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9-(2,8-dimethylquinoline-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
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IUPAC Traditional name
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9-(2,8-dimethylquinoline-3-carbonyl)-1,4,9-triazaspiro[5.5]undecan-5-one
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Synonyms
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9-[(2,8-dimethylquinolin-3-yl)carbonyl]-1,4,9-triazaspiro[5.5]undecan-5-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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13.950773
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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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-1.0348791
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LogD (pH = 7.4)
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0.4580779
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Log P
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0.66878164
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Molar Refractivity
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99.5145 cm3
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Polarizability
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39.31452 Å3
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Polar Surface Area
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74.33 Å2
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Rotatable Bonds
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1
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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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0.61
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LOG S
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-2.29
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Polar Surface Area
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74.33 Å2
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Rotatable Bonds
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1
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent