3,3-dimethyl-1-(oxane-4-carbonyl)-4-phenylpyrrolidine

• ChemBase ID: 556388
• Molecular Formular: C18H25NO2
• Molecular Mass: 287.3966
• Monoisotopic Mass: 287.18852905
• SMILES: N1(C(=O)C2CCOCC2)CC(C(C1)(C)C)c1ccccc1
• Canonical SMILES: O=C(N1CC(C(C1)(C)C)c1ccccc1)C1CCOCC1
• InChI: InChI=1S/C18H25NO2/c1-18(2)13-19(17(20)15-8-10-21-11-9-15)12-16(18)14-6-4-3-5-7-14/h3-7,15-16H,8-13H2,1-2H3
• InChIKey: RGCRWVASZCVGSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3-dimethyl-1-(oxane-4-carbonyl)-4-phenylpyrrolidine
• IUPAC Traditional name: 3,3-dimethyl-1-(oxane-4-carbonyl)-4-phenylpyrrolidine
• Synonyms: 3,3-dimethyl-4-phenyl-1-(tetrahydro-2H-pyran-4-ylcarbonyl)pyrrolidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4856162
• LogD (pH = 7.4): 2.4856176
• Log P: 2.4856176
• Molar Refractivity: 83.9873 cm^3
• Polarizability: 32.870056 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.96
• LOG S: -3.82
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2