N-[(1S,2R)-2-aminocyclobutyl]-1-phenylmethanesulfonamide

• ChemBase ID: 774895
• Molecular Formular: C11H16N2O2S
• Molecular Mass: 240.32194
• Monoisotopic Mass: 240.09324876
• SMILES: S(=O)(=O)(N[C@@H]1[C@@H](CC1)N)Cc1ccccc1
• Canonical SMILES: N[C@@H]1CC[C@@H]1NS(=O)(=O)Cc1ccccc1
• InChI: InChI=1S/C11H16N2O2S/c12-10-6-7-11(10)13-16(14,15)8-9-4-2-1-3-5-9/h1-5,10-11,13H,6-8,12H2/t10-,11+/m1/s1
• InChIKey: KRRIARJVNNSXJD-MNOVXSKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2R)-2-aminocyclobutyl]-1-phenylmethanesulfonamide
• IUPAC Traditional name: N-[(1S,2R)-2-aminocyclobutyl]-1-phenylmethanesulfonamide
• Synonyms: N-[(1S*,2R*)-2-aminocyclobutyl]-1-phenylmethanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.626101
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.654994
• LogD (pH = 7.4): -1.4893569
• Log P: 0.10172642
• Molar Refractivity: 62.5312 cm^3
• Polarizability: 25.643436 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.24
• LOG S: -1.46
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3