8-[4-(3-hydroxy-3-methylbutyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 687261
• Molecular Formular: C20H28N2O3
• Molecular Mass: 344.44792
• Monoisotopic Mass: 344.20999277
• SMILES: C(=O)(N1CCC2(CC(=O)NC2)CC1)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C1NCC2(C1)CCN(CC2)C(=O)c1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C20H28N2O3/c1-19(2,25)8-7-15-3-5-16(6-4-15)18(24)22-11-9-20(10-12-22)13-17(23)21-14-20/h3-6,25H,7-14H2,1-2H3,(H,21,23)
• InChIKey: VTXITOBGRXTZNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(3-hydroxy-3-methylbutyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[4-(3-hydroxy-3-methylbutyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-[4-(3-hydroxy-3-methylbutyl)benzoyl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2815485
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1505684
• LogD (pH = 7.4): 1.1505686
• Log P: 1.1505686
• Molar Refractivity: 97.8231 cm^3
• Polarizability: 37.398064 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.29
• LOG S: -2.77
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4