(3S)-1-cyclohexyl-N-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide

• ChemBase ID: 4840
• Molecular Formular: C17H20Cl2N2O2
• Molecular Mass: 355.2589
• Monoisotopic Mass: 354.09018325
• SMILES: C1CC(CCC1)N1C(=O)C[C@@H](C1)C(=O)Nc1cc(Cl)cc(c1)Cl
• Canonical SMILES: O=C([C@H]1CC(=O)N(C1)C1CCCCC1)Nc1cc(Cl)cc(c1)Cl
• InChI: InChI=1S/C17H20Cl2N2O2/c18-12-7-13(19)9-14(8-12)20-17(23)11-6-16(22)21(10-11)15-4-2-1-3-5-15/h7-9,11,15H,1-6,10H2,(H,20,23)/t11-/m0/s1
• InChIKey: YUFADRZDHJKVOT-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-1-cyclohexyl-N-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
• IUPAC Traditional name: (3S)-1-cyclohexyl-N-(3,5-dichlorophenyl)-5-oxopyrrolidine-3-carboxamide
• Synonyms: (3S)-1-CYCLOHEXYL-N-(3,5-DICHLOROPHENYL)-5-OXOPYRROLIDINE-3-CARBOXAMIDE

Database IDs

• PubChem SID: 160968272; 99443659
• PubChem CID: 1283969

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.364553
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4643803
• LogD (pH = 7.4): 3.46438
• Log P: 3.4643805
• Molar Refractivity: 92.1416 cm^3
• Polarizability: 35.32967 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.01
• LOG S: -4.3
• Solubility (Water): 1.78e-02 g/l

DETAILS

DrugBank - DB07188

Drug information: experimental