(2S)-2-amino-1-[3-(3-chlorophenoxy)azetidin-1-yl]-3-hydroxypropan-1-one

• ChemBase ID: 315127
• Molecular Formular: C12H15ClN2O3
• Molecular Mass: 270.7121
• Monoisotopic Mass: 270.07712003
• SMILES: N1(C(=O)[C@@H](N)CO)CC(C1)Oc1cc(Cl)ccc1
• Canonical SMILES: OC[C@@H](C(=O)N1CC(C1)Oc1cccc(c1)Cl)N
• InChI: InChI=1S/C12H15ClN2O3/c13-8-2-1-3-9(4-8)18-10-5-15(6-10)12(17)11(14)7-16/h1-4,10-11,16H,5-7,14H2/t11-/m0/s1
• InChIKey: WLZISHMLGAWSRJ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-1-[3-(3-chlorophenoxy)azetidin-1-yl]-3-hydroxypropan-1-one
• IUPAC Traditional name: (2S)-2-amino-1-[3-(3-chlorophenoxy)azetidin-1-yl]-3-hydroxypropan-1-one
• Synonyms: (2S)-2-amino-3-[3-(3-chlorophenoxy)azetidin-1-yl]-3-oxopropan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.91768
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.112257
• LogD (pH = 7.4): -0.42367294
• Log P: 0.15112464
• Molar Refractivity: 66.7148 cm^3
• Polarizability: 26.609886 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: 1.12
• LOG S: -2.13
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 4