(1R,5S,6S)-6-[3-(3-methylphenoxy)azetidine-1-carbonyl]-3-azabicyclo[3.1.0]hexane

• ChemBase ID: 847811
• Molecular Formular: C16H20N2O2
• Molecular Mass: 272.3422
• Monoisotopic Mass: 272.15247789
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CC(C1)Oc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)[C@@H]1[C@@H]2[C@H]1CNC2
• InChI: InChI=1S/C16H20N2O2/c1-10-3-2-4-11(5-10)20-12-8-18(9-12)16(19)15-13-6-17-7-14(13)15/h2-5,12-15,17H,6-9H2,1H3/t13-,14+,15+
• InChIKey: MZSATIOUPQJUQY-FICVDOATSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S,6S)-6-[3-(3-methylphenoxy)azetidine-1-carbonyl]-3-azabicyclo[3.1.0]hexane
• IUPAC Traditional name: (1R,5S,6S)-6-[3-(3-methylphenoxy)azetidine-1-carbonyl]-3-azabicyclo[3.1.0]hexane
• Synonyms: (1R*,5S*,6r)-6-{[3-(3-methylphenoxy)-1-azetidinyl]carbonyl}-3-azabicyclo[3.1.0]hexane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2959614
• LogD (pH = 7.4): -2.1280136
• Log P: 0.9434372
• Molar Refractivity: 75.9245 cm^3
• Polarizability: 29.891552 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.97
• LOG S: -2.02
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3