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2-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-5-yl]-N-methylpyridine-3-carboxamide
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ChemBase ID:
488721
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Molecular Formular:
C20H23N3O3
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Molecular Mass:
353.41492
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Monoisotopic Mass:
353.17394161
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SMILES and InChIs
SMILES:
N1(c2c(C(=O)NC)cccn2)C[C@]2([C@@H](C1)COc1c(C2)cccc1)CO
Canonical SMILES:
CNC(=O)c1cccnc1N1C[C@@H]2[C@@](C1)(CO)Cc1c(OC2)cccc1
InChI:
InChI=1S/C20H23N3O3/c1-21-19(25)16-6-4-8-22-18(16)23-10-15-11-26-17-7-3-2-5-14(17)9-20(15,12-23)13-24/h2-8,15,24H,9-13H2,1H3,(H,21,25)/t15-,20-/m0/s1
InChIKey:
MLLMRZHMKSQSJY-YWZLYKJASA-N
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Cite this record
CBID:488721 http://www.chembase.cn/molecule-488721.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-5-yl]-N-methylpyridine-3-carboxamide
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IUPAC Traditional name
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2-[(3S,7S)-3-(hydroxymethyl)-9-oxa-5-azatricyclo[8.4.0.03,7]tetradeca-1(14),10,12-trien-5-yl]-N-methylpyridine-3-carboxamide
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Synonyms
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2-[(3aS*,10aS*)-10a-(hydroxymethyl)-3a,4,10,10a-tetrahydro-1H-[1]benzoxepino[3,4-c]pyrrol-2(3H)-yl]-N-methylnicotinamide
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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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14.061938
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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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1.1655064
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LogD (pH = 7.4)
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1.3073478
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Log P
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1.3095205
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Molar Refractivity
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100.0031 cm3
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Polarizability
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37.502705 Å3
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Polar Surface Area
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74.69 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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4
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H Donor
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2
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Log P
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1.51
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LOG S
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-3.07
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Polar Surface Area
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74.69 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