4-(adamantane-1-carbonyl)-2-benzylmorpholine

• ChemBase ID: 402860
• Molecular Formular: C22H29NO2
• Molecular Mass: 339.47116
• Monoisotopic Mass: 339.21982917
• SMILES: C12(C(=O)N3CC(OCC3)Cc3ccccc3)CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(C12CC3CC(C2)CC(C1)C3)N1CCOC(C1)Cc1ccccc1
• InChI: InChI=1S/C22H29NO2/c24-21(22-12-17-8-18(13-22)10-19(9-17)14-22)23-6-7-25-20(15-23)11-16-4-2-1-3-5-16/h1-5,17-20H,6-15H2
• InChIKey: ZUXIDCKRHBCZLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(adamantane-1-carbonyl)-2-benzylmorpholine
• IUPAC Traditional name: 4-(adamantane-1-carbonyl)-2-benzylmorpholine
• Synonyms: 4-(1-adamantylcarbonyl)-2-benzylmorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8745449
• LogD (pH = 7.4): 3.874586
• Log P: 3.8745868
• Molar Refractivity: 98.1162 cm^3
• Polarizability: 38.780518 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: 3.93
• LOG S: -3.99
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3