2-[(4-chlorophenyl)sulfanyl]-N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]acetamide

• ChemBase ID: 563616
• Molecular Formular: C18H25ClN2OS
• Molecular Mass: 352.9219
• Monoisotopic Mass: 352.13761211
• SMILES: N([C@@H]1[C@H](NC2CCCCC2)CC1)C(=O)CSc1ccc(Cl)cc1
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1NC1CCCCC1)CSc1ccc(cc1)Cl
• InChI: InChI=1S/C18H25ClN2OS/c19-13-6-8-15(9-7-13)23-12-18(22)21-17-11-10-16(17)20-14-4-2-1-3-5-14/h6-9,14,16-17,20H,1-5,10-12H2,(H,21,22)/t16-,17+/m1/s1
• InChIKey: CHKKEBZBMCWDGD-SJORKVTESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-chlorophenyl)sulfanyl]-N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]acetamide
• IUPAC Traditional name: 2-[(4-chlorophenyl)sulfanyl]-N-[(1S,2R)-2-(cyclohexylamino)cyclobutyl]acetamide
• Synonyms: 2-[(4-chlorophenyl)thio]-N-[(1S*,2R*)-2-(cyclohexylamino)cyclobutyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.816603
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5333092
• LogD (pH = 7.4): 1.2803937
• Log P: 3.7490892
• Molar Refractivity: 97.1928 cm^3
• Polarizability: 38.609245 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.87
• LOG S: -5.08
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 6