1-(4-chlorophenyl)-N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ6-thiolan-3-yl]cyclobutane-1-carboxamide

• ChemBase ID: 400404
• Molecular Formular: C16H20ClNO4S
• Molecular Mass: 357.8523
• Monoisotopic Mass: 357.08015681
• SMILES: S1(=O)(=O)C[C@@H](NC(=O)C2(c3ccc(cc3)Cl)CCC2)[C@@H](C1)OC
• Canonical SMILES: CO[C@@H]1CS(=O)(=O)C[C@H]1NC(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H20ClNO4S/c1-22-14-10-23(20,21)9-13(14)18-15(19)16(7-2-8-16)11-3-5-12(17)6-4-11/h3-6,13-14H,2,7-10H2,1H3,(H,18,19)/t13-,14-/m1/s1
• InChIKey: DAROWLSAAOZQQS-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]cyclobutane-1-carboxamide
• IUPAC Traditional name: 1-(4-chlorophenyl)-N-[(3S,4S)-4-methoxy-1,1-dioxo-1λ^6-thiolan-3-yl]cyclobutane-1-carboxamide
• Synonyms: 1-(4-chlorophenyl)-N-[(3S*,4S*)-4-methoxy-1,1-dioxidotetrahydro-3-thienyl]cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.385358
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4445308
• LogD (pH = 7.4): 1.444527
• Log P: 1.444531
• Molar Refractivity: 86.7493 cm^3
• Polarizability: 35.301304 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.03
• LOG S: -2.69
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 4