4-[(7R,7AS)-7-HYDROXY-1,3-DIOXOTETRAHYDRO-1H-PYRROLO[1,2-C]IMIDAZOL-2(3H)-YL]-1-NAPHTHONITRILE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as hydantoins. These are heterocyclic compounds containing an imidazolidine substituted by ketone group at positions 2 and 4.

Hydantoins

Organic compounds

Organoheterocyclic compounds

Azolidines

Imidazolidines

Calculated Property

kind Value Source
logP 1.04 ALOGPS
logS -2.6 ALOGPS
Water Solubility 8.31e-01 g/l ALOGPS
logP 0.97 ChemAxon
IUPAC Name 4-[(7R,7aS)-7-hydroxy-1,3-dioxo-hexahydro-1H-pyrrolo[1,2-c]imidazolidin-2-yl]naphthalene-1-carbonitrile ChemAxon
Traditional IUPAC Name 4-[(7R,7aS)-7-hydroxy-1,3-dioxo-tetrahydropyrrolo[1,2-c]imidazolidin-2-yl]naphthalene-1-carbonitrile ChemAxon
Molecular Weight 307.3034 ChemAxon
Monoisotopic Weight 307.095691297 ChemAxon
SMILES [H][C@@]1(O)CCN2C(=O)N(C(=O)[C@]12[H])C1=CC=C(C#N)C2=CC=CC=C12 ChemAxon
Molecular Formula C17H13N3O3 ChemAxon
InChI InChI=1S/C17H13N3O3/c18-9-10-5-6-13(12-4-2-1-3-11(10)12)20-16(22)15-14(21)7-8-19(15)17(20)23/h1-6,14-15,21H,7-8H2/t14-,15+/m1/s1 ChemAxon
InChIKey InChIKey=NHBIWLQQJPSMNP-CABCVRRESA-N ChemAxon
Polar Surface Area (PSA) 84.64 ChemAxon
Refractivity 81.39 ChemAxon
Polarizability 30.89 ChemAxon
Rotatable Bond Count 1 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 12.26 ChemAxon
pKa (strongest basic) -3.1 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

  • Androgen receptor : in Human