3-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

• ChemBase ID: 845162
• Molecular Formular: C23H36N2O2
• Molecular Mass: 372.54414
• Monoisotopic Mass: 372.2776784
• SMILES: N1(C(=O)CCC2(CC1)CCN(Cc1ccc(CCC(O)(C)C)cc1)CC2)C
• Canonical SMILES: CN1CCC2(CCC1=O)CCN(CC2)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C23H36N2O2/c1-22(2,27)10-8-19-4-6-20(7-5-19)18-25-16-13-23(14-17-25)11-9-21(26)24(3)15-12-23/h4-7,27H,8-18H2,1-3H3
• InChIKey: VVVLOANDDMNEGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• IUPAC Traditional name: 3-{[4-(3-hydroxy-3-methylbutyl)phenyl]methyl}-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one
• Synonyms: 3-[4-(3-hydroxy-3-methylbutyl)benzyl]-9-methyl-3,9-diazaspiro[5.6]dodecan-10-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.53
• LOG S: -4.08

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.385124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.26195028
• LogD (pH = 7.4): 1.4485383
• Log P: 2.7508788
• Molar Refractivity: 111.7467 cm^3
• Polarizability: 43.459564 Å^3
• Polar Surface Area: 43.78 Å^2