1-(benzyloxy)-8-[3-(3,5-dimethylphenyl)propanoyl]-1,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 369846
• Molecular Formular: C26H32N2O3
• Molecular Mass: 420.54388
• Monoisotopic Mass: 420.24129289
• SMILES: N1(C2(CCN(C(=O)CCc3cc(cc(c3)C)C)CC2)CCC1=O)OCc1ccccc1
• Canonical SMILES: Cc1cc(CCC(=O)N2CCC3(CC2)CCC(=O)N3OCc2ccccc2)cc(c1)C
• InChI: InChI=1S/C26H32N2O3/c1-20-16-21(2)18-23(17-20)8-9-24(29)27-14-12-26(13-15-27)11-10-25(30)28(26)31-19-22-6-4-3-5-7-22/h3-7,16-18H,8-15,19H2,1-2H3
• InChIKey: MLNDDWQJHHKMSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzyloxy)-8-[3-(3,5-dimethylphenyl)propanoyl]-1,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 1-(benzyloxy)-8-[3-(3,5-dimethylphenyl)propanoyl]-1,8-diazaspiro[4.5]decan-2-one
• Synonyms: 1-(benzyloxy)-8-[3-(3,5-dimethylphenyl)propanoyl]-1,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.002863
• LogD (pH = 7.4): 4.0028634
• Log P: 4.0028634
• Molar Refractivity: 122.1346 cm^3
• Polarizability: 47.197075 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: 4.13
• LOG S: -5.79
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6