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2-(2,3-dihydro-1H-inden-1-yl)-1-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl]ethan-1-one

ChemBase ID: 460036
Molecular Formular: C21H29N3O
Molecular Mass: 339.47446
Monoisotopic Mass: 339.23106256
SMILES and InChIs

SMILES:
[C@]123[C@@](CN(C(=O)CC4c5c(CC4)cccc5)C1)(CN(C3)C)CN(C2)C
Canonical SMILES:
CN1C[C@]23[C@](C1)(CN(C2)C)CN(C3)C(=O)CC1CCc2c1cccc2
InChI:
InChI=1S/C21H29N3O/c1-22-10-20-12-23(2)13-21(20,11-22)15-24(14-20)19(25)9-17-8-7-16-5-3-4-6-18(16)17/h3-6,17H,7-15H2,1-2H3/t17?,20-,21+
InChIKey:
YZEBYJDEIAHGLM-PRJVBOEPSA-N

Cite this record

CBID:460036 http://www.chembase.cn/molecule-460036.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2,3-dihydro-1H-inden-1-yl)-1-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl]ethan-1-one
IUPAC Traditional name
2-(2,3-dihydro-1H-inden-1-yl)-1-[(1s,5s)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.01,5]undecan-3-yl]ethanone
Synonyms
(1s,5s)-3-(2,3-dihydro-1H-inden-1-ylacetyl)-7,10-dimethyl-3,7,10-triazatricyclo[3.3.3.0~1,5~]undecane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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) -3.1001978  LogD (pH = 7.4) -0.49424258 
Log P 1.2559943  Molar Refractivity 100.68 cm3
Polarizability 39.22773 Å3 Polar Surface Area 26.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.43  LOG S -3.75 
Polar Surface Area 26.79 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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