N-[(1S,2R)-2-aminocyclobutyl]-2-(4-fluoro-3-methylbenzenesulfonamido)acetamide

• ChemBase ID: 762614
• Molecular Formular: C13H18FN3O3S
• Molecular Mass: 315.3637232
• Monoisotopic Mass: 315.10529067
• SMILES: S(=O)(=O)(c1cc(c(cc1)F)C)NCC(=O)N[C@@H]1[C@@H](CC1)N
• Canonical SMILES: O=C(N[C@H]1CC[C@H]1N)CNS(=O)(=O)c1ccc(c(c1)C)F
• InChI: InChI=1S/C13H18FN3O3S/c1-8-6-9(2-3-10(8)14)21(19,20)16-7-13(18)17-12-5-4-11(12)15/h2-3,6,11-12,16H,4-5,7,15H2,1H3,(H,17,18)/t11-,12+/m1/s1
• InChIKey: LOKVARUSGYHMQX-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-2-(4-fluoro-3-methylbenzenesulfonamido)acetamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-2-(4-fluoro-3-methylbenzenesulfonamido)acetamide
• Synonyms: N~1~-[(1S*,2R*)-2-aminocyclobutyl]-N~2~-[(4-fluoro-3-methylphenyl)sulfonyl]glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.88911
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.8701594
• LogD (pH = 7.4): -1.7216239
• Log P: -0.32475203
• Molar Refractivity: 76.0049 cm^3
• Polarizability: 30.198645 Å^3
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.03
• LOG S: -2.83
• Polar Surface Area: 101.29 Å^2
• Rotatable Bonds: 4