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

• ChemBase ID: 694327
• Molecular Formular: C15H22N2O3
• Molecular Mass: 278.34678
• Monoisotopic Mass: 278.16304257
• SMILES: N1(C(=O)[C@H]([C@H](O)C)N)CC(C1)Oc1cc(ccc1)CC
• Canonical SMILES: CCc1cccc(c1)OC1CN(C1)C(=O)[C@H]([C@H](O)C)N
• InChI: InChI=1S/C15H22N2O3/c1-3-11-5-4-6-12(7-11)20-13-8-17(9-13)15(19)14(16)10(2)18/h4-7,10,13-14,18H,3,8-9,16H2,1-2H3/t10-,14+/m1/s1
• InChIKey: KESLTVWKALPIKH-YGRLFVJLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.70562
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4010364
• LogD (pH = 7.4): 0.29241392
• Log P: 0.92164505
• Molar Refractivity: 75.971 cm^3
• Polarizability: 30.131517 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.63
• LOG S: -2.62
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 5