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calcium bis((2S)-4-[(3aR,7aS)-octahydro-1H-isoindol-2-yl]-2-benzyl-4-oxobutanoate)
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ChemBase ID:
312849
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Molecular Formular:
C38H48CaN2O6
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Molecular Mass:
668.87552
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Monoisotopic Mass:
668.31382825
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SMILES and InChIs
SMILES:
[Ca+2].[C@@H](C(=O)[O-])(CC(=O)N1C[C@@H]2[C@H](C1)CCCC2)Cc1ccccc1.[C@@H](C(=O)[O-])(CC(=O)N1C[C@@H]2[C@H](C1)CCCC2)Cc1ccccc1
Canonical SMILES:
O=C(N1C[C@@H]2[C@H](C1)CCCC2)C[C@@H](C(=O)[O-])Cc1ccccc1.O=C(N1C[C@@H]2[C@H](C1)CCCC2)C[C@@H](C(=O)[O-])Cc1ccccc1.[Ca+2]
InChI:
InChI=1S/2C19H25NO3.Ca/c2*21-18(20-12-15-8-4-5-9-16(15)13-20)11-17(19(22)23)10-14-6-2-1-3-7-14;/h2*1-3,6-7,15-17H,4-5,8-13H2,(H,22,23);/q;;+2/p-2/t2*15-,16+,17-;/m00./s1
InChIKey:
PMRVFZXOCRHXFE-FMEJWYFOSA-L
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Cite this record
CBID:312849 http://www.chembase.cn/molecule-312849.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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calcium bis((2S)-4-[(3aR,7aS)-octahydro-1H-isoindol-2-yl]-2-benzyl-4-oxobutanoate)
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IUPAC Traditional name
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calcium bis((2S)-4-[(3aR,7aS)-octahydroisoindol-2-yl]-2-benzyl-4-oxobutanoate)
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Synonyms
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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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4.621888
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H Acceptors
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3
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H Donor
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0
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LogD (pH = 5.5)
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1.9932951
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LogD (pH = 7.4)
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0.21648113
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Log P
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2.92444
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Molar Refractivity
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99.1442 cm3
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Polarizability
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34.419865 Å3
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Polar Surface Area
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60.44 Å2
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Rotatable Bonds
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10
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Lipinski's Rule of Five
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false
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PROPERTIES
PROPERTIES
Pharmacology Properties
Product Information
Bioassay(PubChem)
Target
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Potassium Channel
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Show
data source
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Salt Data
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Free Base
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Show
data source
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PATENTS
PATENTS
PubChem Patent
Google Patent