4-Oxo-4-[(1S,5S)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methano-pyrido[1,2-a][1,5]diazocin-3(4H)-yl]butanoic acid|4-oxo-4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-11-yl]butanoic aci...

General Information

Structure

Molecular Formula

C₁₅H₁₈N₂O₄

Molecular Mass

290.31442

Exact Mass

290.12665707

Charge

InChI

InChI=1S/C15H18N2O4/c18-13(4-5-15(20)21)16-7-10-6-11(9-16)12-2-1-3-14(19)17(12)8-10/h1-3,10-11H,4-9H2,(H,20,21)

InChIKey

KDNOGGSYUAHACI-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CCC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1

Isomeric Smiles

n12c([C@@H]3CN(C(=O)CCC(=O)O)C[C@H](C2)C3)cccc1=O

Calculated Properties

JChem

Acid pKa

4.375982

H Acceptors

H Donor

LogD (pH = 5.5)

-1.9988507

LogD (pH = 7.4)

-3.751461

Log P

-0.8450486

Molar Refractivity

77.3875

Polarizability

28.695185

Polar Surface Area

77.92

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

4-oxo-4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-11-yl]butanoic acid 4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl]butanoic acid

Synonyms

4-Oxo-4-[(1S,5S)-8-oxo-1,5,6,8-tetrahydro-2H-1,5-methano-pyrido[1,2-a][1,5]diazocin-3(4H)-yl]butanoic acid4-oxo-4-((1R,5S)-8-oxo-5,6-dihydro-1H-1,5-methanopyrido[1,2-a][1,5]diazocin-3(2H,4H,8H)-yl)butanoic acid

IUPAC Traditional name

4-oxo-4-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^{2,7}]trideca-2,4-dien-11-yl]butanoic acid 4-oxo-4-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0²,⁷]trideca-2,4-dien-11-yl]butanoic acid

Names and Identifiers

Registration numbers

PubChem SID

162025756

PubChem CID

24279048

MDL Number

MFCD18071353

Registration numbers

Properties

Safety Information

Storage Warning