2-cyclopropyl-9-{[2-(2-hydroxyethoxy)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 495003
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1c(OCCO)cccc1)CC2)C1CC1
• Canonical SMILES: OCCOc1ccccc1CN1CCC2(CC1)CCC(=O)N(C2)C1CC1
• InChI: InChI=1S/C21H30N2O3/c24-13-14-26-19-4-2-1-3-17(19)15-22-11-9-21(10-12-22)8-7-20(25)23(16-21)18-5-6-18/h1-4,18,24H,5-16H2
• InChIKey: XURLHGKNOLIDKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-9-{[2-(2-hydroxyethoxy)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-cyclopropyl-9-{[2-(2-hydroxyethoxy)phenyl]methyl}-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-cyclopropyl-9-[2-(2-hydroxyethoxy)benzyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102153
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5024874
• LogD (pH = 7.4): 0.23845385
• Log P: 1.4169772
• Molar Refractivity: 101.7295 cm^3
• Polarizability: 39.792244 Å^3
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.26
• LOG S: -2.89
• Polar Surface Area: 53.01 Å^2
• Rotatable Bonds: 6