2-benzyl-9-[2-(3-hydroxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 737100
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1cc(O)ccc1)CC2)Cc1ccccc1
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCC2(CC1)CCC(=O)N(C2)Cc1ccccc1
• InChI: InChI=1S/C24H28N2O3/c27-21-8-4-7-20(15-21)16-23(29)25-13-11-24(12-14-25)10-9-22(28)26(18-24)17-19-5-2-1-3-6-19/h1-8,15,27H,9-14,16-18H2
• InChIKey: QZQYYGXFRNYEHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-9-[2-(3-hydroxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-benzyl-9-[2-(3-hydroxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-benzyl-9-[(3-hydroxyphenyl)acetyl]-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.438061
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.556805
• LogD (pH = 7.4): 2.5529177
• Log P: 2.5568547
• Molar Refractivity: 112.7368 cm^3
• Polarizability: 43.579353 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.55
• LOG S: -3.66
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 4