CAS 604-51-3|(1R,3S,5S)-8-methyl-3-{tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octane|(1R,3S,5S)-8-methyl-3-{tricyclo[9.4.0.03</sup...

General Information

Structure

Molecular Formula

C₂₃H₂₇NO

Molecular Mass

333.46658

Exact Mass

333.20926449

Charge

InChI

InChI=1S/C23H27NO/c1-24-18-12-13-19(24)15-20(14-18)25-23-21-8-4-2-6-16(21)10-11-17-7-3-5-9-22(17)23/h2-9,18-20,23H,10-15H2,1H3/t18-,19+,20+

InChIKey

ZWPODSUQWXAZNC-PMOLBWCYSA-N

Canonic Smiles

CN1[C@@H]2CC[C@H]1C[C@H](C2)OC1c2ccccc2CCc2c1cccc2

Isomeric Smiles

CN1[C@@H]2CC[C@H]1C[C@H](C2)OC1c2ccccc2CCc2ccccc12

Calculated Properties

JChem

LogD (pH = 7.4)

2.61

LogD (pH = 5.5)

1.35

Log P

4.75

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Acid pKa

9.55

Polar Surface Area

12.47

Polarizability

38.70

Molar Refractivity

102.52

LOG S

-4.39

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

(1R,3S,5S)-8-methyl-3-{tricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octane (1R,3R,5S)-8-methyl-3-{tricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octane

IUPAC name

(1R,3S,5S)-8-methyl-3-{tricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octane (1R,3R,5S)-8-methyl-3-{tricyclo[9.4.0.0³,⁸]pentadeca-1(15),3,5,7,11,13-hexaen-2-yloxy}-8-azabicyclo[3.2.1]octane

Synonyms

Deptropinedeptropineendo-3-[(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)oxy]-1alphaH,5alphaH-tropanedibenzheptropineendo-3-[(10,11-dihydro-5H-dibenzo[a,d]cyclohepten-5-yl)oxy]-8-methyl-8-azabicyclo[3.2.1]octane

International Nonproprietary Name (INN)

deptropinumdeptropinedeptropina

Names and Identifiers

Registration numbers

Chemspider ID

16735768

PubChem CID

16576203911

CHEBI ID

50189CHEBI:50189

Unique Ingredient Identifier

AY31301GKG