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ethyl (1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-decahydroisoquinoline-2-carboxylate
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ChemBase ID:
200678
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Molecular Formular:
C19H27NO4
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Molecular Mass:
333.42198
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Monoisotopic Mass:
333.19400835
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SMILES and InChIs
SMILES:
N1([C@H]([C@H]2[C@](CC1)(O)CCCC2)c1c(OC)cccc1)C(=O)OCC
Canonical SMILES:
CCOC(=O)N1CC[C@@]2([C@H]([C@@H]1c1ccccc1OC)CCCC2)O
InChI:
InChI=1S/C19H27NO4/c1-3-24-18(21)20-13-12-19(22)11-7-6-9-15(19)17(20)14-8-4-5-10-16(14)23-2/h4-5,8,10,15,17,22H,3,6-7,9,11-13H2,1-2H3/t15-,17-,19-/m0/s1
InChIKey:
NCIHKYGLIOZTBC-IEZWGBDMSA-N
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Cite this record
CBID:200678 http://www.chembase.cn/molecule-200678.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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ethyl (1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-decahydroisoquinoline-2-carboxylate
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IUPAC Traditional name
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ethyl (1R,4aS,8aS)-4a-hydroxy-1-(2-methoxyphenyl)-octahydroisoquinoline-2-carboxylate
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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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14.449378
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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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2.6010568
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LogD (pH = 7.4)
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2.6010568
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Log P
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2.6010568
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Molar Refractivity
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91.4792 cm3
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Polarizability
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36.011646 Å3
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Polar Surface Area
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59.0 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
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