8-(3-acetylbenzoyl)-2-(2-methoxyethyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 687402
• Molecular Formular: C21H28N2O4
• Molecular Mass: 372.45802
• Monoisotopic Mass: 372.20490739
• SMILES: N1(C(=O)c2cc(C(=O)C)ccc2)CC2(CN(C(=O)CC2)CCOC)CCC1
• Canonical SMILES: COCCN1CC2(CCCN(C2)C(=O)c2cccc(c2)C(=O)C)CCC1=O
• InChI: InChI=1S/C21H28N2O4/c1-16(24)17-5-3-6-18(13-17)20(26)23-10-4-8-21(15-23)9-7-19(25)22(14-21)11-12-27-2/h3,5-6,13H,4,7-12,14-15H2,1-2H3
• InChIKey: WULMEPAPYIRYEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.883398
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8223607
• LogD (pH = 7.4): 0.82236105
• Log P: 0.82236105
• Molar Refractivity: 103.3842 cm^3
• Polarizability: 39.45638 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.5
• LOG S: -2.34
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5