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7-[(2-fluorophenyl)methyl]-2-(3-methyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
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ChemBase ID:
323870
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Molecular Formular:
C20H23FN4O2
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Molecular Mass:
370.4206232
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Monoisotopic Mass:
370.18050422
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SMILES and InChIs
SMILES:
c1(C(=O)N2CC3(C(=O)N(Cc4c(F)cccc4)CCC3)CC2)c(n[nH]c1)C
Canonical SMILES:
O=C1N(CCCC21CCN(C2)C(=O)c1c[nH]nc1C)Cc1ccccc1F
InChI:
InChI=1S/C20H23FN4O2/c1-14-16(11-22-23-14)18(26)25-10-8-20(13-25)7-4-9-24(19(20)27)12-15-5-2-3-6-17(15)21/h2-3,5-6,11H,4,7-10,12-13H2,1H3,(H,22,23)
InChIKey:
VFSQPNZLVPJXLS-UHFFFAOYSA-N
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Cite this record
CBID:323870 http://www.chembase.cn/molecule-323870.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-[(2-fluorophenyl)methyl]-2-(3-methyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
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IUPAC Traditional name
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7-[(2-fluorophenyl)methyl]-2-(3-methyl-1H-pyrazole-4-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
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Synonyms
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7-(2-fluorobenzyl)-2-[(3-methyl-1H-pyrazol-4-yl)carbonyl]-2,7-diazaspiro[4.5]decan-6-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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11.728871
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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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1.5256747
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LogD (pH = 7.4)
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1.5258538
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Log P
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1.5258765
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Molar Refractivity
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100.6506 cm3
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Polarizability
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37.36461 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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3
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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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1.5
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LOG S
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-3.78
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Polar Surface Area
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69.3 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent