(1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.

Phenylquinolines

Organic compounds

Organoheterocyclic compounds

Quinolines and derivatives

Phenylquinolines

Calculated Property

kind Value Source
logP 4.59 ALOGPS
logS -6 ALOGPS
Water Solubility 5.13e-04 g/l ALOGPS
logP 4.3 ChemAxon
IUPAC Name (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid ChemAxon
Traditional IUPAC Name (1S,3R,6S)-4-oxo-6-{4-[(2-phenylquinolin-4-yl)methoxy]phenyl}-5-azaspiro[2.4]heptane-1-carboxylic acid ChemAxon
Molecular Weight 464.5119 ChemAxon
Monoisotopic Weight 464.173607266 ChemAxon
SMILES [H][C@@]1(C[C@@]11C[C@]([H])(NC1=O)C1=CC=C(OCC2=CC(=NC3=C2C=CC=C3)C2=CC=CC=C2)C=C1)C(O)=O ChemAxon
Molecular Formula C29H24N2O4 ChemAxon
InChI InChI=1S/C29H24N2O4/c32-27(33)23-15-29(23)16-26(31-28(29)34)19-10-12-21(13-11-19)35-17-20-14-25(18-6-2-1-3-7-18)30-24-9-5-4-8-22(20)24/h1-14,23,26H,15-17H2,(H,31,34)(H,32,33)/t23-,26+,29-/m1/s1 ChemAxon
InChIKey InChIKey=BFZXMIUWGSTUAL-ZSOKXDGFSA-N ChemAxon
Polar Surface Area (PSA) 88.52 ChemAxon
Refractivity 129.82 ChemAxon
Polarizability 50.58 ChemAxon
Rotatable Bond Count 6 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 2 ChemAxon
pKa (strongest acidic) 4.09 ChemAxon
pKa (strongest basic) 3.46 ChemAxon
Physiological Charge -1 ChemAxon
Number of Rings 6 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 1 ChemAxon

Target within organism

  • Disintegrin and metalloproteinase domain-containing protein 17 : in Human