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2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide

ChemBase ID: 320309
Molecular Formular: C19H29N3O2
Molecular Mass: 331.45246
Monoisotopic Mass: 331.22597718
SMILES and InChIs

SMILES:
N1(CC(=O)N(C)C)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccc(cc1)OC
Canonical SMILES:
COc1ccc(cc1)CN1C[C@@H]2CC[C@H](C1)N(C2)CC(=O)N(C)C
InChI:
InChI=1S/C19H29N3O2/c1-20(2)19(23)14-22-12-16-4-7-17(22)13-21(11-16)10-15-5-8-18(24-3)9-6-15/h5-6,8-9,16-17H,4,7,10-14H2,1-3H3/t16-,17+/m0/s1
InChIKey:
RTKCAVNFXGYXCA-DLBZAZTESA-N

Cite this record

CBID:320309 http://www.chembase.cn/molecule-320309.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
IUPAC Traditional name
2-[(1S,5R)-3-[(4-methoxyphenyl)methyl]-3,6-diazabicyclo[3.2.2]nonan-6-yl]-N,N-dimethylacetamide
Synonyms
2-[(1S*,5R*)-3-(4-methoxybenzyl)-3,6-diazabicyclo[3.2.2]non-6-yl]-N,N-dimethylacetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 10989629 external link Add to cart
Data Source Data ID Price
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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) -1.853822  LogD (pH = 7.4) -0.13590308 
Log P 1.2925699  Molar Refractivity 96.6356 cm3
Polarizability 37.74638 Å3 Polar Surface Area 36.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.35  LOG S -2.77 
Polar Surface Area 36.02 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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