3-methanesulfonyl-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]benzamide

• ChemBase ID: 651220
• Molecular Formular: C17H24N2O4S
• Molecular Mass: 352.44846
• Monoisotopic Mass: 352.14567826
• SMILES: S(=O)(=O)(c1cc(C(=O)N[C@@H]2[C@H](NC3CCOCC3)CC2)ccc1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)C)N[C@H]1CC[C@H]1NC1CCOCC1
• InChI: InChI=1S/C17H24N2O4S/c1-24(21,22)14-4-2-3-12(11-14)17(20)19-16-6-5-15(16)18-13-7-9-23-10-8-13/h2-4,11,13,15-16,18H,5-10H2,1H3,(H,19,20)/t15-,16+/m1/s1
• InChIKey: RNNBIXYZLGAWQY-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonyl-N-[(1S,2R)-2-[(oxan-4-yl)amino]cyclobutyl]benzamide
• IUPAC Traditional name: 3-methanesulfonyl-N-[(1S,2R)-2-(oxan-4-ylamino)cyclobutyl]benzamide
• Synonyms: 3-(methylsulfonyl)-N-[(1S*,2R*)-2-(tetrahydro-2H-pyran-4-ylamino)cyclobutyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.133882
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1540427
• LogD (pH = 7.4): -2.014834
• Log P: 0.009985006
• Molar Refractivity: 92.118 cm^3
• Polarizability: 36.506474 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.75
• LOG S: -2.44
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 5