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(1S,4S)-5-[(2S)-2,3-dihydroxypropyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
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ChemBase ID:
510129
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Molecular Formular:
C21H24N2O4
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Molecular Mass:
368.42626
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Monoisotopic Mass:
368.17360726
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SMILES and InChIs
SMILES:
N1(C(=O)[C@H]2N(C[C@@H]1C2)C[C@H](O)CO)c1cc(ccc1OC)c1ccccc1
Canonical SMILES:
OC[C@H](CN1C[C@@H]2C[C@H]1C(=O)N2c1cc(ccc1OC)c1ccccc1)O
InChI:
InChI=1S/C21H24N2O4/c1-27-20-8-7-15(14-5-3-2-4-6-14)9-18(20)23-16-10-19(21(23)26)22(11-16)12-17(25)13-24/h2-9,16-17,19,24-25H,10-13H2,1H3/t16-,17-,19-/m0/s1
InChIKey:
HAALGDNSMHEONB-LNLFQRSKSA-N
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Cite this record
CBID:510129 http://www.chembase.cn/molecule-510129.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,4S)-5-[(2S)-2,3-dihydroxypropyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
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IUPAC Traditional name
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(1S,4S)-5-[(2S)-2,3-dihydroxypropyl]-2-(2-methoxy-5-phenylphenyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
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Synonyms
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(1S,4S)-5-[(2S)-2,3-dihydroxypropyl]-2-(4-methoxy-3-biphenylyl)-2,5-diazabicyclo[2.2.1]heptan-3-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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13.996255
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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0.555612
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LogD (pH = 7.4)
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1.1097215
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Log P
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1.124271
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Molar Refractivity
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101.663 cm3
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Polarizability
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41.023037 Å3
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Polar Surface Area
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73.24 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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5
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H Donor
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2
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Log P
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1.62
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LOG S
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-3.27
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Polar Surface Area
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73.24 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