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(5S,9aS,9bS)-2-cyclopentyl-5-(8-methoxy-2H-chromen-3-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
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ChemBase ID:
341499
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Molecular Formular:
C24H30N2O3
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Molecular Mass:
394.5066
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Monoisotopic Mass:
394.22564283
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SMILES and InChIs
SMILES:
C1(=O)[C@@]23N([C@H](C4=Cc5c(OC4)c(OC)ccc5)C[C@H]2CN1C1CCCC1)CCC3
Canonical SMILES:
COc1cccc2c1OCC(=C2)[C@@H]1C[C@@H]2[C@]3(N1CCC3)C(=O)N(C2)C1CCCC1
InChI:
InChI=1S/C24H30N2O3/c1-28-21-9-4-6-16-12-17(15-29-22(16)21)20-13-18-14-25(19-7-2-3-8-19)23(27)24(18)10-5-11-26(20)24/h4,6,9,12,18-20H,2-3,5,7-8,10-11,13-15H2,1H3/t18-,20-,24-/m0/s1
InChIKey:
PLDDTUKOSLNHFK-WXVUKLJWSA-N
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Cite this record
CBID:341499 http://www.chembase.cn/molecule-341499.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(5S,9aS,9bS)-2-cyclopentyl-5-(8-methoxy-2H-chromen-3-yl)-octahydro-1H-pyrrolo[3,4-h]pyrrolizin-1-one
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IUPAC Traditional name
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(5S,9aS,9bS)-2-cyclopentyl-5-(8-methoxy-2H-chromen-3-yl)-hexahydro-3H-pyrrolo[3,4-h]pyrrolizin-1-one
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Synonyms
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(3aS*,5S*,9aS*)-2-cyclopentyl-5-(8-methoxy-2H-chromen-3-yl)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)
H Acceptors
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4
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H Donor
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0
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LogD (pH = 5.5)
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0.1799737
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LogD (pH = 7.4)
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1.9540932
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Log P
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2.8111818
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Molar Refractivity
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112.2569 cm3
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Polarizability
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43.752953 Å3
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Polar Surface Area
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42.01 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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0
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Log P
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3.3
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LOG S
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-3.54
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Polar Surface Area
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42.01 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent