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(1R,5S,6R)-3-[(2-hydroxy-5-methoxyphenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
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ChemBase ID:
322377
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Molecular Formular:
C20H24N4O3
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Molecular Mass:
368.42956
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Monoisotopic Mass:
368.18484065
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SMILES and InChIs
SMILES:
[C@@H]12[C@@H]([C@H]1C(=O)NCc1ncc(nc1)C)CN(C2)Cc1c(ccc(c1)OC)O
Canonical SMILES:
COc1ccc(c(c1)CN1C[C@@H]2[C@H](C1)[C@H]2C(=O)NCc1cnc(cn1)C)O
InChI:
InChI=1S/C20H24N4O3/c1-12-6-22-14(7-21-12)8-23-20(26)19-16-10-24(11-17(16)19)9-13-5-15(27-2)3-4-18(13)25/h3-7,16-17,19,25H,8-11H2,1-2H3,(H,23,26)/t16-,17+,19+
InChIKey:
TYOUMGZUOJLQJZ-DZFIZOCASA-N
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Cite this record
CBID:322377 http://www.chembase.cn/molecule-322377.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1R,5S,6R)-3-[(2-hydroxy-5-methoxyphenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
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IUPAC Traditional name
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(1R,5S,6R)-3-[(2-hydroxy-5-methoxyphenyl)methyl]-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
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Synonyms
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(1R*,5S*,6r)-3-(2-hydroxy-5-methoxybenzyl)-N-[(5-methylpyrazin-2-yl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
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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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8.567848
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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-3.3893929
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LogD (pH = 7.4)
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-1.8242217
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Log P
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-0.83767307
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Molar Refractivity
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100.4527 cm3
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Polarizability
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39.032627 Å3
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Polar Surface Area
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87.58 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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2
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Log P
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-0.89
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LOG S
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-1.86
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Polar Surface Area
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87.58 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent