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(1S,5R)-1,3,3-trimethyl-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide
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ChemBase ID:
350068
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Molecular Formular:
C19H24N2O3
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Molecular Mass:
328.40546
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Monoisotopic Mass:
328.17869264
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SMILES and InChIs
SMILES:
N1(C(=O)Nc2cc3c(C(=O)OC3)cc2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
Canonical SMILES:
O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)Nc1ccc2c(c1)COC2=O
InChI:
InChI=1S/C19H24N2O3/c1-18(2)7-14-8-19(3,10-18)11-21(14)17(23)20-13-4-5-15-12(6-13)9-24-16(15)22/h4-6,14H,7-11H2,1-3H3,(H,20,23)/t14-,19-/m1/s1
InChIKey:
BHUBAWUVISWVAO-AUUYWEPGSA-N
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Cite this record
CBID:350068 http://www.chembase.cn/molecule-350068.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(1S,5R)-1,3,3-trimethyl-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide
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IUPAC Traditional name
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(1S,5R)-1,3,3-trimethyl-N-(1-oxo-3H-2-benzofuran-5-yl)-6-azabicyclo[3.2.1]octane-6-carboxamide
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Synonyms
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(1S*,5R*)-1,3,3-trimethyl-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)-6-azabicyclo[3.2.1]octane-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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12.560045
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H Acceptors
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2
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H Donor
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1
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LogD (pH = 5.5)
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3.0906758
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LogD (pH = 7.4)
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3.090673
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Log P
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3.0906758
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Molar Refractivity
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92.546 cm3
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Polarizability
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35.151863 Å3
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Polar Surface Area
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58.64 Å2
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Rotatable Bonds
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1
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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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2.39
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LOG S
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-3.64
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Polar Surface Area
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58.64 Å2
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Rotatable Bonds
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1
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent