2-(3-hydroxyphenyl)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}ethan-1-one

• ChemBase ID: 508389
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: C12(N(CC(C1)c1ccccc1)C)CCN(C(=O)Cc1cc(O)ccc1)CC2
• Canonical SMILES: Oc1cccc(c1)CC(=O)N1CCC2(CC1)CC(CN2C)c1ccccc1
• InChI: InChI=1S/C23H28N2O2/c1-24-17-20(19-7-3-2-4-8-19)16-23(24)10-12-25(13-11-23)22(27)15-18-6-5-9-21(26)14-18/h2-9,14,20,26H,10-13,15-17H2,1H3
• InChIKey: USANKLKCAUFAJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxyphenyl)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}ethan-1-one
• IUPAC Traditional name: 2-(3-hydroxyphenyl)-1-{1-methyl-3-phenyl-1,8-diazaspiro[4.5]decan-8-yl}ethanone
• Synonyms: 3-[2-(1-methyl-3-phenyl-1,8-diazaspiro[4.5]dec-8-yl)-2-oxoethyl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.269157
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.623879
• LogD (pH = 7.4): 0.49679568
• Log P: 1.9790587
• Molar Refractivity: 108.4104 cm^3
• Polarizability: 41.99353 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.1
• LOG S: -3.92
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3