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2-[1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-hexylacetamide
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ChemBase ID:
200142
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Molecular Formular:
C24H36N2O4
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Molecular Mass:
416.55364
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Monoisotopic Mass:
416.26750764
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SMILES and InChIs
SMILES:
N1(C(c2cc3c(OCO3)cc2)C2C(CC1)(O)CCCC2)CC(=O)NCCCCCC
Canonical SMILES:
CCCCCCNC(=O)CN1CCC2(C(C1c1ccc3c(c1)OCO3)CCCC2)O
InChI:
InChI=1S/C24H36N2O4/c1-2-3-4-7-13-25-22(27)16-26-14-12-24(28)11-6-5-8-19(24)23(26)18-9-10-20-21(15-18)30-17-29-20/h9-10,15,19,23,28H,2-8,11-14,16-17H2,1H3,(H,25,27)
InChIKey:
BIROQCBOOCIHGW-UHFFFAOYSA-N
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Cite this record
CBID:200142 http://www.chembase.cn/molecule-200142.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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2-[1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-decahydroisoquinolin-2-yl]-N-hexylacetamide
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IUPAC Traditional name
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2-[1-(2H-1,3-benzodioxol-5-yl)-4a-hydroxy-octahydroisoquinolin-2-yl]-N-hexylacetamide
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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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14.409348
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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1.5343467
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LogD (pH = 7.4)
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3.0533335
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Log P
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3.2867212
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Molar Refractivity
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116.0186 cm3
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Polarizability
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45.993145 Å3
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Polar Surface Area
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71.03 Å2
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Rotatable Bonds
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8
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Lipinski's Rule of Five
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true
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PROPERTIES
PROPERTIES
Product Information
Bioassay(PubChem)
Description
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Isomers
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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