8-(1-benzofuran-5-carbonyl)-2-butyl-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 864554
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: N1(C(=O)c2cc3c(occ3)cc2)CC2(CN(C(=O)CC2)CCCC)CCC1
• Canonical SMILES: CCCCN1CC2(CCCN(C2)C(=O)c2ccc3c(c2)cco3)CCC1=O
• InChI: InChI=1S/C22H28N2O3/c1-2-3-11-23-15-22(10-7-20(23)25)9-4-12-24(16-22)21(26)18-5-6-19-17(14-18)8-13-27-19/h5-6,8,13-14H,2-4,7,9-12,15-16H2,1H3
• InChIKey: KWCGFHLSZORHPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-benzofuran-5-carbonyl)-2-butyl-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-(1-benzofuran-5-carbonyl)-2-butyl-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-(1-benzofuran-5-ylcarbonyl)-2-butyl-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.7947109
• LogD (pH = 7.4): 2.7947114
• Log P: 2.7947114
• Molar Refractivity: 104.6526 cm^3
• Polarizability: 41.22742 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.81
• LOG S: -4.29
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 4