(2S,3R)-2-amino-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-hydroxybutan-1-one

• ChemBase ID: 535291
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: N1(C(=O)[C@H]([C@H](O)C)N)CC(C1)Oc1c(cccc1C)C
• Canonical SMILES: N[C@H](C(=O)N1CC(C1)Oc1c(C)cccc1C)[C@H](O)C
• InChI: InChI=1S/C15H22N2O3/c1-9-5-4-6-10(2)14(9)20-12-7-17(8-12)15(19)13(16)11(3)18/h4-6,11-13,18H,7-8,16H2,1-3H3/t11-,13+/m1/s1
• InChIKey: DZIHUAPDMDQKRV-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-2-amino-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-hydroxybutan-1-one
• IUPAC Traditional name: (2S,3R)-2-amino-1-[3-(2,6-dimethylphenoxy)azetidin-1-yl]-3-hydroxybutan-1-one
• Synonyms: (2R,3S)-3-amino-4-[3-(2,6-dimethylphenoxy)-1-azetidinyl]-4-oxo-2-butanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.70562
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3321836
• LogD (pH = 7.4): 0.36126664
• Log P: 0.99049777
• Molar Refractivity: 76.4112 cm^3
• Polarizability: 30.057936 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.56
• LOG S: -2.56
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 4