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2'-(4-hydroxy-3-methoxyphenyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one hydrochloride
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ChemBase ID:
224731
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Molecular Formular:
C18H19ClN2O3
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Molecular Mass:
346.80806
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Monoisotopic Mass:
346.10842016
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SMILES and InChIs
SMILES:
C12(C(=O)Nc3c1cccc3)C(c1cc(c(cc1)O)OC)NCC2.Cl
Canonical SMILES:
COc1cc(ccc1O)C1NCCC21C(=O)Nc1c2cccc1.Cl
InChI:
InChI=1S/C18H18N2O3.ClH/c1-23-15-10-11(6-7-14(15)21)16-18(8-9-19-16)12-4-2-3-5-13(12)20-17(18)22;/h2-7,10,16,19,21H,8-9H2,1H3,(H,20,22);1H
InChIKey:
KDRKCLHQUYHRPH-UHFFFAOYSA-N
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Cite this record
CBID:224731 http://www.chembase.cn/molecule-224731.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2'-(4-hydroxy-3-methoxyphenyl)-1,2-dihydrospiro[indole-3,3'-pyrrolidine]-2-one hydrochloride
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IUPAC Traditional name
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2'-(4-hydroxy-3-methoxyphenyl)-1H-spiro[indole-3,3'-pyrrolidine]-2-one hydrochloride
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
Acid pKa
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9.398478
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H Acceptors
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4
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H Donor
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3
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LogD (pH = 5.5)
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-1.1298051
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LogD (pH = 7.4)
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-0.17906423
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Log P
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1.5214545
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Molar Refractivity
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87.8625 cm3
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Polarizability
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33.510216 Å3
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Polar Surface Area
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70.59 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Salt Data
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HCL
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Show
data source
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Classification
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Derivatives & analogs of Natural Compounds
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent