(1R,5R)-8-METHYL-8-AZABICYCLO[3.2.1]OCTAN-3-YL 2,2-DIPHENYLACETATE

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Molecule Category Free-form
UNII 2PHN0YP48U
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key IUTYUDPWXQZWTH-RTBURBONSA-N
Smiles CN1[C@@H]2CC[C@@H]1CC(C2)OC(=O)C(c3ccccc3)c4ccccc4
InChI
InChI=1S/C22H25NO2/c1-23-18-12-13-19(23)15-20(14-18)25-22(24)21(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,18-21H,12-15H2,1H3/t18-,19-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H25NO2
Molecular Weight 335.44
AlogP 3.84
Hydrogen Bond Acceptor 3.0
Number of Rotational Bond 5.0
Polar Surface Area 29.54
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 25.0

Cross References

Resources Reference
ChEMBL CHEMBL2271509
FDA SRS 2PHN0YP48U
PubChem 6335928
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