2-benzyl-9-[2-(oxolan-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 567295
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: N1(C(=O)CCC2(C1)CCN(CCC1COCC1)CC2)Cc1ccccc1
• Canonical SMILES: O=C1CCC2(CN1Cc1ccccc1)CCN(CC2)CCC1COCC1
• InChI: InChI=1S/C22H32N2O2/c25-21-6-9-22(18-24(21)16-19-4-2-1-3-5-19)10-13-23(14-11-22)12-7-20-8-15-26-17-20/h1-5,20H,6-18H2
• InChIKey: CBJUMVHZGBKFHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-9-[2-(oxolan-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-benzyl-9-[2-(oxolan-3-yl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-benzyl-9-[2-(tetrahydro-3-furanyl)ethyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2271152
• LogD (pH = 7.4): -0.22581373
• Log P: 2.2209728
• Molar Refractivity: 105.0563 cm^3
• Polarizability: 41.036144 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.4
• LOG S: -3.85
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5