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2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-decahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide
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ChemBase ID:
210203
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Molecular Formular:
C27H36N2O5
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Molecular Mass:
468.58514
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Monoisotopic Mass:
468.26242226
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SMILES and InChIs
SMILES:
N1([C@@H](c2cc(c(c(c2)OC)OC)OC)[C@H]2[C@](CC1)(O)CCCC2)CC(=O)Nc1ccc(cc1)C
Canonical SMILES:
COc1cc(cc(c1OC)OC)[C@@H]1N(CC[C@@]2([C@H]1CCCC2)O)CC(=O)Nc1ccc(cc1)C
InChI:
InChI=1S/C27H36N2O5/c1-18-8-10-20(11-9-18)28-24(30)17-29-14-13-27(31)12-6-5-7-21(27)25(29)19-15-22(32-2)26(34-4)23(16-19)33-3/h8-11,15-16,21,25,31H,5-7,12-14,17H2,1-4H3,(H,28,30)/t21-,25-,27-/m0/s1
InChIKey:
VNKCHUMFJCPYPJ-NOOLENRPSA-N
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Cite this record
CBID:210203 http://www.chembase.cn/molecule-210203.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-decahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide
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IUPAC Traditional name
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2-[(1R,4aS,8aS)-4a-hydroxy-1-(3,4,5-trimethoxyphenyl)-octahydroisoquinolin-2-yl]-N-(4-methylphenyl)acetamide
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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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13.715851
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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2.0362372
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LogD (pH = 7.4)
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3.3735876
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Log P
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3.5084274
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Molar Refractivity
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133.1653 cm3
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Polarizability
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51.3833 Å3
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Polar Surface Area
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80.26 Å2
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Rotatable Bonds
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7
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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