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(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(oxan-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

ChemBase ID: 322118
Molecular Formular: C21H28N2O3
Molecular Mass: 356.45862
Monoisotopic Mass: 356.20999277
SMILES and InChIs

SMILES:
N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C1CCOCC1
Canonical SMILES:
O1CCC(CC1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
InChI:
InChI=1S/C21H28N2O3/c1-2-18-19(26-13-25-18)11-15(1)17-12-23(16-5-9-24-10-6-16)20-14-3-7-22(8-4-14)21(17)20/h1-2,11,14,16-17,20-21H,3-10,12-13H2/t17-,20+,21+/m0/s1
InChIKey:
XJKKMMBKLONNIM-IOMROCGXSA-N

Cite this record

CBID:322118 http://www.chembase.cn/molecule-322118.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(oxan-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
IUPAC Traditional name
(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(oxan-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane
Synonyms
(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-(tetrahydro-2H-pyran-4-yl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11243645 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) -1.9913168  LogD (pH = 7.4) -1.5994351 
Log P 1.7115674  Molar Refractivity 99.2788 cm3
Polarizability 39.323612 Å3 Polar Surface Area 34.17 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.85  LOG S -4.08 
Polar Surface Area 34.17 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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