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(4aR,8aS)-1-(2,2-diphenylethyl)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-decahydro-1,6-naphthyridin-2-one

ChemBase ID: 340615
Molecular Formular: C32H38N2O2
Molecular Mass: 482.65632
Monoisotopic Mass: 482.29332847
SMILES and InChIs

SMILES:
N1([C@@H]2[C@@H](CN(Cc3cc(c(cc3C)OC)C)CC2)CCC1=O)CC(c1ccccc1)c1ccccc1
Canonical SMILES:
COc1cc(C)c(cc1C)CN1CC[C@H]2[C@@H](C1)CCC(=O)N2CC(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C32H38N2O2/c1-23-19-31(36-3)24(2)18-28(23)21-33-17-16-30-27(20-33)14-15-32(35)34(30)22-29(25-10-6-4-7-11-25)26-12-8-5-9-13-26/h4-13,18-19,27,29-30H,14-17,20-22H2,1-3H3/t27-,30+/m1/s1
InChIKey:
MESZZDAYOALALM-OFSOJUDTSA-N

Cite this record

CBID:340615 http://www.chembase.cn/molecule-340615.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4aR,8aS)-1-(2,2-diphenylethyl)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-decahydro-1,6-naphthyridin-2-one
IUPAC Traditional name
(4aR,8aS)-1-(2,2-diphenylethyl)-6-[(4-methoxy-2,5-dimethylphenyl)methyl]-hexahydro-3H-1,6-naphthyridin-2-one
Synonyms
(4aR*,8aS*)-1-(2,2-diphenylethyl)-6-(4-methoxy-2,5-dimethylbenzyl)octahydro-1,6-naphthyridin-2(1H)-one

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13902007 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.5871694  LogD (pH = 7.4) 4.1473403 
Log P 5.8209906  Molar Refractivity 147.4429 cm3
Polarizability 57.144768 Å3 Polar Surface Area 32.78 Å2
Rotatable Bonds Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 6.0  LOG S -4.67 
Polar Surface Area 32.78 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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