(1S,5S,7R)-N~7~-(BIPHENYL-4-YLMETHYL)-N~3~-HYDROXY-6,8-DIOXA-3-AZABICYCLO[3.2.1]OCTANE-3,7-DICARBOXAMIDE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Biphenyls and derivatives

Organic compounds

Benzenoids

Benzene and substituted derivatives

Biphenyls and derivatives

Calculated Property

kind Value Source
logP 1.34 ALOGPS
logS -2.9 ALOGPS
Water Solubility 4.58e-01 g/l ALOGPS
logP 1.51 ChemAxon
IUPAC Name (1S,5S,7R)-N3-hydroxy-N7-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide ChemAxon
Traditional IUPAC Name (1S,5S,7R)-N3-hydroxy-N7-[(4-phenylphenyl)methyl]-6,8-dioxa-3-azabicyclo[3.2.1]octane-3,7-dicarboxamide ChemAxon
Molecular Weight 383.3978 ChemAxon
Monoisotopic Weight 383.148120797 ChemAxon
SMILES [H][C@]12CN(C[C@]([H])(O1)[C@@]([H])(O2)C(=O)NCC1=CC=C(C=C1)C1=CC=CC=C1)C(=O)NO ChemAxon
Molecular Formula C20H21N3O5 ChemAxon
InChI InChI=1S/C20H21N3O5/c24-19(18-16-11-23(20(25)22-26)12-17(27-16)28-18)21-10-13-6-8-15(9-7-13)14-4-2-1-3-5-14/h1-9,16-18,26H,10-12H2,(H,21,24)(H,22,25)/t16-,17-,18+/m0/s1 ChemAxon
InChIKey InChIKey=PPLDARNGJSQINK-OKZBNKHCSA-N ChemAxon
Polar Surface Area (PSA) 100.13 ChemAxon
Refractivity 99.56 ChemAxon
Polarizability 39.77 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 3 ChemAxon
pKa (strongest acidic) 10.04 ChemAxon
pKa (strongest basic) -4.1 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Macrophage metalloelastase : in Human