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(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,5-diazatricyclo[5.2.2.02,6]undecane

ChemBase ID: 510059
Molecular Formular: C23H30N4O2
Molecular Mass: 394.5099
Monoisotopic Mass: 394.23687622
SMILES and InChIs

SMILES:
N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)Cc1cn(nc1)C(C)C
Canonical SMILES:
CC(n1ncc(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)C
InChI:
InChI=1S/C23H30N4O2/c1-15(2)27-12-16(10-24-27)11-26-13-19(18-3-4-20-21(9-18)29-14-28-20)23-22(26)17-5-7-25(23)8-6-17/h3-4,9-10,12,15,17,19,22-23H,5-8,11,13-14H2,1-2H3/t19-,22+,23+/m0/s1
InChIKey:
DCERIEFLVVRTMK-WWPVKYPJSA-N

Cite this record

CBID:510059 http://www.chembase.cn/molecule-510059.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-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,5-diazatricyclo[5.2.2.02,6]undecane
IUPAC Traditional name
(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-[(1-isopropylpyrazol-4-yl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane
Synonyms
(3R*,3aR*,7aR*)-3-(1,3-benzodioxol-5-yl)-1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 40464221 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) -0.75642914  LogD (pH = 7.4) 0.8013316 
Log P 2.6760974  Molar Refractivity 123.4867 cm3
Polarizability 43.836254 Å3 Polar Surface Area 42.76 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.36  LOG S -3.08 
Polar Surface Area 42.76 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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