2-oxo-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase ID: 587788
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCc1cc2c(cc1)CCCC2
• Canonical SMILES: O=C1CC(C2(O1)CCCC2)C(=O)NCc1ccc2c(c1)CCCC2
• InChI: InChI=1S/C20H25NO3/c22-18-12-17(20(24-18)9-3-4-10-20)19(23)21-13-14-7-8-15-5-1-2-6-16(15)11-14/h7-8,11,17H,1-6,9-10,12-13H2,(H,21,23)
• InChIKey: DKZJLQAJAOZYOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC Traditional name: 2-oxo-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1-oxaspiro[4.4]nonane-4-carboxamide
• Synonyms: 2-oxo-N-(5,6,7,8-tetrahydronaphthalen-2-ylmethyl)-1-oxaspiro[4.4]nonane-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.545589
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4001346
• LogD (pH = 7.4): 3.4001346
• Log P: 3.4001346
• Molar Refractivity: 91.5105 cm^3
• Polarizability: 35.739067 Å^3
• Polar Surface Area: 55.4 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: 2.8
• LOG S: -3.98
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3