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(5S,9aS,9bS)-5-(3-hydroxyphenyl)-2-[(5-methylfuran-2-yl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
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ChemBase ID:
323136
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Molecular Formular:
C21H24N2O3
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Molecular Mass:
352.42686
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Monoisotopic Mass:
352.17869264
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SMILES and InChIs
SMILES:
N12[C@@]3(C(=O)N(C[C@@H]3C[C@H]1c1cc(O)ccc1)Cc1oc(cc1)C)CCC2
Canonical SMILES:
Oc1cccc(c1)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)Cc1ccc(o1)C
InChI:
InChI=1S/C21H24N2O3/c1-14-6-7-18(26-14)13-22-12-16-11-19(15-4-2-5-17(24)10-15)23-9-3-8-21(16,23)20(22)25/h2,4-7,10,16,19,24H,3,8-9,11-13H2,1H3/t16-,19-,21-/m0/s1
InChIKey:
ABIKRMCEDFXXQV-LRQRDZAKSA-N
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Cite this record
CBID:323136 http://www.chembase.cn/molecule-323136.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(5S,9aS,9bS)-5-(3-hydroxyphenyl)-2-[(5-methylfuran-2-yl)methyl]-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
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IUPAC Traditional name
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(5S,9aS,9bS)-5-(3-hydroxyphenyl)-2-[(5-methylfuran-2-yl)methyl]-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
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Synonyms
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(3aS*,5S*,9aS*)-5-(3-hydroxyphenyl)-2-[(5-methyl-2-furyl)methyl]hexahydro-7H-pyrrolo[3,4-g]pyrrolizin-1(2H)-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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9.428801
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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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LogD (pH = 5.5)
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-0.096880294
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LogD (pH = 7.4)
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1.6607541
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Log P
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2.1731262
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Molar Refractivity
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98.9374 cm3
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Polarizability
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38.116573 Å3
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Polar Surface Area
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56.92 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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1
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Log P
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2.67
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LOG S
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-3.09
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Polar Surface Area
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56.92 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