8-(1-benzofuran-5-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 781229
• Molecular Formular: C18H20N2O3
• Molecular Mass: 312.363
• Monoisotopic Mass: 312.14739251
• SMILES: N1(C(=O)CC2(C1)CCN(C(=O)c1cc3c(occ3)cc1)CC2)C
• Canonical SMILES: O=C1CC2(CN1C)CCN(CC2)C(=O)c1ccc2c(c1)cco2
• InChI: InChI=1S/C18H20N2O3/c1-19-12-18(11-16(19)21)5-7-20(8-6-18)17(22)14-2-3-15-13(10-14)4-9-23-15/h2-4,9-10H,5-8,11-12H2,1H3
• InChIKey: QJMDWWMSVWDUEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(1-benzofuran-5-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-(1-benzofuran-5-carbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-(1-benzofuran-5-ylcarbonyl)-2-methyl-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.87033606
• LogD (pH = 7.4): 0.8703363
• Log P: 0.8703363
• Molar Refractivity: 86.332 cm^3
• Polarizability: 33.86159 Å^3
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.86
• LOG S: -2.21
• Polar Surface Area: 53.76 Å^2
• Rotatable Bonds: 1