(2S)-2,6-diamino-1-[3-(3-methylphenoxy)azetidin-1-yl]hexan-1-one

• ChemBase ID: 540800
• Molecular Formular: C16H25N3O2
• Molecular Mass: 291.3886
• Monoisotopic Mass: 291.19467706
• SMILES: N1(C(=O)[C@@H](N)CCCCN)CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: NCCCC[C@@H](C(=O)N1CC(C1)Oc1cccc(c1)C)N
• InChI: InChI=1S/C16H25N3O2/c1-12-5-4-6-13(9-12)21-14-10-19(11-14)16(20)15(18)7-2-3-8-17/h4-6,9,14-15H,2-3,7-8,10-11,17-18H2,1H3/t15-/m0/s1
• InChIKey: HYELNSUWFWKJNK-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2,6-diamino-1-[3-(3-methylphenoxy)azetidin-1-yl]hexan-1-one
• IUPAC Traditional name: (2S)-2,6-diamino-1-[3-(3-methylphenoxy)azetidin-1-yl]hexan-1-one
• Synonyms: ((1S)-5-amino-1-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}pentyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.7278886
• LogD (pH = 7.4): -2.6954558
• Log P: 0.97551066
• Molar Refractivity: 82.7197 cm^3
• Polarizability: 32.875633 Å^3
• Polar Surface Area: 81.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.72
• LOG S: -1.94
• Polar Surface Area: 81.58 Å^2
• Rotatable Bonds: 7