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Ezlopitant

Ezlopitant structure

CAS No:
147116-64-1
Formula:
C31H38N2O
Chemical Name:
Ezlopitant
Synonyms:
1-Azabicyclo[2.2.2]octan-3-amine,2-(diphenylmethyl)-N-[[2-methoxy-5-(1-methylethyl)phenyl]methyl]-,(2S,3S)-;1-Azabicyclo[2.2.2]octan-3-amine,2-(diphenylmethyl)-N-[[2-methoxy-5-(1-methylethyl)phenyl]methyl]-,(2S-cis)-;(2S,3S)-2-(Diphenylmethyl)-N-[[2-methoxy-5-(1-methylethyl)phenyl]methyl]-1-azabicyclo[2.2.2]octan-3-amine;CJ 11974;Ezlopitant
Categories:
Organic Chemistry > Amides

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Ezlopitant Basic Attributes

Molecular Weight：

454.64600

Exact Mass：

454.65

UNII：

3L098A8MPY

Characteristics

PSA：

24.50000

XLogP3：

6.53190

Density：

1.12g/cm3

Boiling Point：

570.3ºC at 760mmHg

Flash Point：

298.7ºC

Refractive Index：

1.614

Vapor Pressure：

5.08E-13mmHg at 25°C

Drug Information

Metabolism/Metabolites：

Ezlopitant has known human metabolites that include Ezlopitant, dehydro- and Ezlopitant, hydroxy-.

MeSH Entry Terms：

(2S,3S,4S)-2-diphenylmethyl-3-(5-isopropyl-2-methoxybenzylamino)-1-azabicyclo(2.2.2)octane

Computed Properties

Molecular Weight:454.6
XLogP3:6.5
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:8
Exact Mass:454.298413840
Monoisotopic Mass:454.298413840
Topological Polar Surface Area:24.5
Heavy Atom Count:34
Complexity:585
Defined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes