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2-(1-oxo-1,2-dihydroisoquinoline-4-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
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ChemBase ID:
323466
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Molecular Formular:
C21H25N3O3
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Molecular Mass:
367.4415
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Monoisotopic Mass:
367.18959168
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SMILES and InChIs
SMILES:
c1(C(=O)N2CC3(C(=O)N(CCC3)CCC)CC2)c2c(c(=O)[nH]c1)cccc2
Canonical SMILES:
CCCN1CCCC2(C1=O)CCN(C2)C(=O)c1c[nH]c(=O)c2c1cccc2
InChI:
InChI=1S/C21H25N3O3/c1-2-10-23-11-5-8-21(20(23)27)9-12-24(14-21)19(26)17-13-22-18(25)16-7-4-3-6-15(16)17/h3-4,6-7,13H,2,5,8-12,14H2,1H3,(H,22,25)
InChIKey:
CEHAVTSXLVKQFR-UHFFFAOYSA-N
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Cite this record
CBID:323466 http://www.chembase.cn/molecule-323466.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-(1-oxo-1,2-dihydroisoquinoline-4-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
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IUPAC Traditional name
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2-(1-oxo-2H-isoquinoline-4-carbonyl)-7-propyl-2,7-diazaspiro[4.5]decan-6-one
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Synonyms
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4-[(6-oxo-7-propyl-2,7-diazaspiro[4.5]dec-2-yl)carbonyl]isoquinolin-1(2H)-one
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
供应商提供(Chembridge)
JChem
Log P
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1.37
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LOG S
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-3.05
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Polar Surface Area
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73.48 Å2
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Rotatable Bonds
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3
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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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Molar Refractivity
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102.9361 cm3
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Polarizability
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39.009323 Å3
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Polar Surface Area
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69.72 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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Acid pKa
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11.582561
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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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1.2869642
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LogD (pH = 7.4)
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1.2869406
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Log P
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1.2869658
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent