9-[(4-acetylphenyl)methyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 695798
• Molecular Formular: C21H30N2O3
• Molecular Mass: 358.4745
• Monoisotopic Mass: 358.22564283
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(C(=O)C)cc1)CC2)CCOC
• Canonical SMILES: COCCN1CC2(CCN(CC2)Cc2ccc(cc2)C(=O)C)CCC1=O
• InChI: InChI=1S/C21H30N2O3/c1-17(24)19-5-3-18(4-6-19)15-22-11-9-21(10-12-22)8-7-20(25)23(16-21)13-14-26-2/h3-6H,7-16H2,1-2H3
• InChIKey: JKCXOZTVCOKSJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-[(4-acetylphenyl)methyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 9-[(4-acetylphenyl)methyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 9-(4-acetylbenzyl)-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.086916
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2281787
• LogD (pH = 7.4): 0.5424871
• Log P: 1.309858
• Molar Refractivity: 103.2091 cm^3
• Polarizability: 39.968113 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.41
• LOG S: -3.02
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 6