(1R,5S)-3-(piperidine-4-carbonyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one hydrochloride|(1S,9R)-11-(piperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.0<sup>2</sup>,<sup>7...

General Information

Structure

Molecular Formula

C₁₇H₂₄ClN₃O₂

Molecular Mass

337.84436

Exact Mass

337.1557047

Charge

InChI

InChI=1S/C17H23N3O2.ClH/c21-16-3-1-2-15-14-8-12(10-20(15)16)9-19(11-14)17(22)13-4-6-18-7-5-13;/h1-3,12-14,18H,4-11H2;1H

InChIKey

WIDAEPLKLBBCRK-UHFFFAOYSA-N

Canonic Smiles

O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C1CCNCC1.Cl

Isomeric Smiles

n12c([C@@H]3CN(C(=O)C4CCNCC4)C[C@H](C2)C3)cccc1=O.Cl

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

-3.7923148

LogD (pH = 7.4)

-3.207869

Log P

-0.5663335

Molar Refractivity

86.9258

Polarizability

32.59115

Polar Surface Area

52.65

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

(1R,5S)-3-(piperidine-4-carbonyl)-3,4,5,6-tetrahydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-8(2H)-one hydrochloride

IUPAC name

(1S,9R)-11-(piperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-6-one hydrochloride

IUPAC Traditional name

(1S,9R)-11-(piperidine-4-carbonyl)-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-6-one hydrochloride

Names and Identifiers

Registration numbers

PubChem CID

51051785

PubChem SID

162107620

Registration numbers

Properties

Product Information

Salt Data

HCl

Classification

Derivatives & analogs of Natural Compounds

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:119484