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N-({8-[(4-chlorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1-methyl-1H-pyrazole-3-carboxamide
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ChemBase ID:
398771
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Molecular Formular:
C21H27ClN4O2
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Molecular Mass:
402.91768
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Monoisotopic Mass:
402.1822538
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SMILES and InChIs
SMILES:
c1(nn(cc1)C)C(=O)NCC1OC2(CCN(Cc3ccc(Cl)cc3)CC2)CC1
Canonical SMILES:
Clc1ccc(cc1)CN1CCC2(CC1)CCC(O2)CNC(=O)c1ccn(n1)C
InChI:
InChI=1S/C21H27ClN4O2/c1-25-11-7-19(24-25)20(27)23-14-18-6-8-21(28-18)9-12-26(13-10-21)15-16-2-4-17(22)5-3-16/h2-5,7,11,18H,6,8-10,12-15H2,1H3,(H,23,27)
InChIKey:
SITKMRNIQRCOCK-UHFFFAOYSA-N
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Cite this record
CBID:398771 http://www.chembase.cn/molecule-398771.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-({8-[(4-chlorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1-methyl-1H-pyrazole-3-carboxamide
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IUPAC Traditional name
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N-({8-[(4-chlorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl}methyl)-1-methylpyrazole-3-carboxamide
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Synonyms
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N-{[8-(4-chlorobenzyl)-1-oxa-8-azaspiro[4.5]dec-2-yl]methyl}-1-methyl-1H-pyrazole-3-carboxamide
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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
H Acceptors
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5
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H Donor
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1
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Log P
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2.7
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LOG S
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-5.63
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Polar Surface Area
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59.39 Å2
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Rotatable Bonds
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5
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H Donor
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1
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LogD (pH = 5.5)
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-0.31250092
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LogD (pH = 7.4)
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1.4395509
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Log P
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2.5589542
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Molar Refractivity
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121.5773 cm3
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Polarizability
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42.388035 Å3
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Polar Surface Area
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59.39 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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Acid pKa
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14.151277
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H Acceptors
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent