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86-13-5 molecular structure
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(1R,5R)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane

ChemBase ID: 130
Molecular Formular: C21H25NO
Molecular Mass: 307.4293
Monoisotopic Mass: 307.19361443
SMILES and InChIs

SMILES:
O(C1C[C@@H]2N([C@H](CC2)C1)C)C(c1ccccc1)c1ccccc1
Canonical SMILES:
CN1[C@@H]2CC[C@@H]1CC(C2)OC(c1ccccc1)c1ccccc1
InChI:
InChI=1S/C21H25NO/c1-22-18-12-13-19(22)15-20(14-18)23-21(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
InChIKey:
GIJXKZJWITVLHI-RTBURBONSA-N

Cite this record

CBID:130 http://www.chembase.cn/molecule-130.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R,5R)-3-(diphenylmethoxy)-8-methyl-8-azabicyclo[3.2.1]octane
IUPAC Traditional name
benztropine
Brand Name
Akitan
Apo-Benztropine
Cobrentin
Cogentin
Cogentinol
PMS Benztropine
Synonyms
Benzatropina [INN-Spanish]
Benzatropine
Benzatropinum [INN-Latin]
Benztropine Mesylate
Benztropinum
Tropine Benzohydryl Ether
Benzatropine mesilate
Benztropine
CAS Number
86-13-5
PubChem SID
160963593
PubChem CID
6832

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6832 external link
DrugBank DB00245 external link
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) 0.79359984  LogD (pH = 7.4) 2.0576518 
Log P 4.1854005  Molar Refractivity 94.2404 cm3
Polarizability 37.30829 Å3 Polar Surface Area 12.47 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P 4.47  LOG S -5.41 
Solubility (Water) 1.21e-03 g/l 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Solubility
Very soluble expand Show data source
Hydrophobicity(logP)
4.3