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3-(2-ethyl-1H-imidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one

ChemBase ID: 450232
Molecular Formular: C24H32N4O
Molecular Mass: 392.53708
Monoisotopic Mass: 392.25761166
SMILES and InChIs

SMILES:
N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)C)N1CCC2CC1)C(=O)CCn1c(ncc1)CC
Canonical SMILES:
CCc1nccn1CCC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)C
InChI:
InChI=1S/C24H32N4O/c1-3-21-25-11-15-26(21)14-10-22(29)28-16-20(18-6-4-17(2)5-7-18)24-23(28)19-8-12-27(24)13-9-19/h4-7,11,15,19-20,23-24H,3,8-10,12-14,16H2,1-2H3/t20-,23+,24+/m0/s1
InChIKey:
MYPZTAAFQPFHAI-TUACAJSNSA-N

Cite this record

CBID:450232 http://www.chembase.cn/molecule-450232.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(2-ethyl-1H-imidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
IUPAC Traditional name
3-(2-ethylimidazol-1-yl)-1-[(2R,3R,6R)-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]propan-1-one
Synonyms
(2R*,3R*,6R*)-5-[3-(2-ethyl-1H-imidazol-1-yl)propanoyl]-3-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 30697661 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) -1.1438565  LogD (pH = 7.4) 1.4078953 
Log P 2.7078578  Molar Refractivity 115.4662 cm3
Polarizability 44.756615 Å3 Polar Surface Area 41.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.2  LOG S -4.79 
Polar Surface Area 41.37 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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