2-ethyl-8-[4-(4-methoxyphenyl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 547411
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: N1(C(=O)CCC2(C1)CN(C(=O)CCCc1ccc(cc1)OC)CCC2)CC
• Canonical SMILES: CCN1CC2(CCCN(C2)C(=O)CCCc2ccc(cc2)OC)CCC1=O
• InChI: InChI=1S/C22H32N2O3/c1-3-23-16-22(14-12-21(23)26)13-5-15-24(17-22)20(25)7-4-6-18-8-10-19(27-2)11-9-18/h8-11H,3-7,12-17H2,1-2H3
• InChIKey: QYMHYVNDKBVZCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-8-[4-(4-methoxyphenyl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-8-[4-(4-methoxyphenyl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-8-[4-(4-methoxyphenyl)butanoyl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.380128
• LogD (pH = 7.4): 2.3801284
• Log P: 2.3801284
• Molar Refractivity: 106.4031 cm^3
• Polarizability: 41.427063 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.13
• LOG S: -4.59
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6