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376348-67-3 molecular structure
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N-[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide

ChemBase ID: 290037
Molecular Formular: C18H26N2O
Molecular Mass: 286.41184
Monoisotopic Mass: 286.20451346
SMILES and InChIs

SMILES:
CC(C)C(=O)NC1C[C@@H]2N(Cc3ccccc3)[C@@H](CC2)C1
Canonical SMILES:
O=C(C(C)C)NC1C[C@@H]2CC[C@H](C1)N2Cc1ccccc1
InChI:
InChI=1S/C18H26N2O/c1-13(2)18(21)19-15-10-16-8-9-17(11-15)20(16)12-14-6-4-3-5-7-14/h3-7,13,15-17H,8-12H2,1-2H3,(H,19,21)/t15?,16-,17+
InChIKey:
ABOGULQHPLDMLL-ALOPSCKCSA-N

Cite this record

CBID:290037 http://www.chembase.cn/molecule-290037.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide
IUPAC Traditional name
N-[(1R,5S)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]-2-methylpropanamide
Synonyms
exo-N-(8-Benzyl-8-azabicyclo[3.2.1]octan-3-yl)isobutyramide
CAS Number
376348-67-3
PubChem SID
180675568
PubChem CID
11358140

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD227400 Please log in.
Data Source Data ID
PubChem 11358140 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.995358  H Acceptors
H Donor LogD (pH = 5.5) -0.6046736 
LogD (pH = 7.4) 0.8369097  Log P 2.7135208 
Molar Refractivity 85.5091 cm3 Polarizability 33.71676 Å3
Polar Surface Area 32.34 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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