5-methyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane]|5-methyl-1,2,4,5-tetrahydrospiro[benzo[c]azepine-3,1'-cyclohexane]|5-methyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane]

General Information

Structure

Molecular Formula

C₁₆H₂₃N

Molecular Mass

229.36052

Exact Mass

229.18304974

Charge

InChI

InChI=1S/C16H23N/c1-13-11-16(9-5-2-6-10-16)17-12-14-7-3-4-8-15(13)14/h3-4,7-8,13,17H,2,5-6,9-12H2,1H3

InChIKey

LRJMQASJCMVYKC-UHFFFAOYSA-N

Canonic Smiles

CC1CC2(CCCCC2)NCc2c1cccc2

Isomeric Smiles

N1C2(CC(c3c(C1)cccc3)C)CCCCC2

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

0.7965905

LogD (pH = 7.4)

1.3048068

Log P

4.02611

Molar Refractivity

72.669

Polarizability

28.79814

Polar Surface Area

12.03

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC Traditional name

5-methyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane]

Synonyms

5-methyl-1,2,4,5-tetrahydrospiro[benzo[c]azepine-3,1'-cyclohexane]

IUPAC name

5-methyl-1,2,4,5-tetrahydrospiro[2-benzazepine-3,1'-cyclohexane]

Names and Identifiers

Registration numbers

PubChem SID

162107359

PubChem CID

3148804

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:118929