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3-[(2R,3R,6R)-5-[(3-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

ChemBase ID: 865934
Molecular Formular: C23H28N2O2
Molecular Mass: 364.48062
Monoisotopic Mass: 364.21507815
SMILES and InChIs

SMILES:
N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1cc(OC)ccc1
Canonical SMILES:
COc1cccc(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
InChI:
InChI=1S/C23H28N2O2/c1-27-20-7-2-4-16(12-20)14-25-15-21(18-5-3-6-19(26)13-18)23-22(25)17-8-10-24(23)11-9-17/h2-7,12-13,17,21-23,26H,8-11,14-15H2,1H3/t21-,22+,23+/m0/s1
InChIKey:
IHVXNRJGBNSLLB-YTFSRNRJSA-N

Cite this record

CBID:865934 http://www.chembase.cn/molecule-865934.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[(2R,3R,6R)-5-[(3-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
IUPAC Traditional name
3-[(2R,3R,6R)-5-[(3-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol
Synonyms
3-[(3R*,3aR*,7aR*)-1-(3-methoxybenzyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 66765770 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)
Acid pKa 10.290178  H Acceptors
H Donor LogD (pH = 5.5) -0.26983172 
LogD (pH = 7.4) 0.9616149  Log P 2.8492265 
Molar Refractivity 108.0931 cm3 Polarizability 42.261887 Å3
Polar Surface Area 35.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.85  LOG S -2.7 
Polar Surface Area 35.94 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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