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

• ChemBase ID: 380264
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: N1(C(=O)CCC2(C1)CN(Cc1cc3c(occ3)cc1)CCC2)CCOC
• Canonical SMILES: COCCN1CC2(CCCN(C2)Cc2ccc3c(c2)cco3)CCC1=O
• InChI: InChI=1S/C21H28N2O3/c1-25-12-10-23-16-21(8-5-20(23)24)7-2-9-22(15-21)14-17-3-4-19-18(13-17)6-11-26-19/h3-4,6,11,13H,2,5,7-10,12,14-16H2,1H3
• InChIKey: OQHCYBXFHOPBOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.94693065
• LogD (pH = 7.4): 0.76302004
• Log P: 2.0672412
• Molar Refractivity: 101.4934 cm^3
• Polarizability: 40.613686 Å^3
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.54
• LOG S: -3.97
• Polar Surface Area: 45.92 Å^2
• Rotatable Bonds: 5