(3S,4S)-4-methyl-1-[1-(4-methylbenzenesulfonyl)azetidin-3-yl]piperidine-3,4-diol

• ChemBase ID: 859033
• Molecular Formular: C16H24N2O4S
• Molecular Mass: 340.43776
• Monoisotopic Mass: 340.14567826
• SMILES: S(=O)(=O)(N1CC(N2C[C@@H]([C@](CC2)(O)C)O)C1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)N1CC(C1)N1CC[C@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C16H24N2O4S/c1-12-3-5-14(6-4-12)23(21,22)18-9-13(10-18)17-8-7-16(2,20)15(19)11-17/h3-6,13,15,19-20H,7-11H2,1-2H3/t15-,16-/m0/s1
• InChIKey: UIOFLWNUEWIRJM-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-methyl-1-[1-(4-methylbenzenesulfonyl)azetidin-3-yl]piperidine-3,4-diol
• IUPAC Traditional name: (3S,4S)-4-methyl-1-[1-(4-methylbenzenesulfonyl)azetidin-3-yl]piperidine-3,4-diol
• Synonyms: (3S*,4S*)-4-methyl-1-{1-[(4-methylphenyl)sulfonyl]azetidin-3-yl}piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 13.479689
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.30954638
• LogD (pH = 7.4): 0.3358918
• Log P: 0.35527834
• Molar Refractivity: 88.2304 cm^3
• Polarizability: 35.28133 Å^3
• Polar Surface Area: 81.08 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 2
• Log P: 1.0
• LOG S: -1.53
• Polar Surface Area: 81.08 Å^2