3-(3-methylphenoxy)-1-{spiro[2.3]hexane-1-carbonyl}azetidine

• ChemBase ID: 316906
• Molecular Formular: C17H21NO2
• Molecular Mass: 271.35414
• Monoisotopic Mass: 271.15722892
• SMILES: C1(C(=O)N2CC(C2)Oc2cc(ccc2)C)C2(C1)CCC2
• Canonical SMILES: Cc1cccc(c1)OC1CN(C1)C(=O)C1CC21CCC2
• InChI: InChI=1S/C17H21NO2/c1-12-4-2-5-13(8-12)20-14-10-18(11-14)16(19)15-9-17(15)6-3-7-17/h2,4-5,8,14-15H,3,6-7,9-11H2,1H3
• InChIKey: ZBYNZYFPJYIOLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenoxy)-1-{spiro[2.3]hexane-1-carbonyl}azetidine
• IUPAC Traditional name: 3-(3-methylphenoxy)-1-{spiro[2.3]hexane-1-carbonyl}azetidine
• Synonyms: 3-(3-methylphenoxy)-1-(spiro[2.3]hex-1-ylcarbonyl)azetidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8104818
• LogD (pH = 7.4): 2.810482
• Log P: 2.810482
• Molar Refractivity: 76.7756 cm^3
• Polarizability: 30.205486 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.79
• LOG S: -3.56
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3