8-[4-(hydroxymethyl)benzoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 569748
• Molecular Formular: C20H28N2O4
• Molecular Mass: 360.44732
• Monoisotopic Mass: 360.20490739
• SMILES: N1(C(=O)c2ccc(cc2)CO)CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)c2ccc(cc2)CO)CCC1=O
• InChI: InChI=1S/C20H28N2O4/c1-26-12-11-21-14-20(9-7-18(21)24)8-2-10-22(15-20)19(25)17-5-3-16(13-23)4-6-17/h3-6,23H,2,7-15H2,1H3
• InChIKey: XKGRXUVTWITVHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[4-(hydroxymethyl)benzoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 8-[4-(hydroxymethyl)benzoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 8-[4-(hydroxymethyl)benzoyl]-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.891454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4973634
• LogD (pH = 7.4): 0.49736375
• Log P: 0.49736378
• Molar Refractivity: 99.7973 cm^3
• Polarizability: 38.17856 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.41
• LOG S: -2.79
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5