9-[2-(3,4-dimethylphenyl)acetyl]-2-(2-methoxyethyl)-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 693235
• Molecular Formular: C22H32N2O3
• Molecular Mass: 372.50108
• Monoisotopic Mass: 372.24129289
• SMILES: N1(C(=O)CCC2(C1)CCN(C(=O)Cc1cc(c(cc1)C)C)CC2)CCOC
• Canonical SMILES: COCCN1CC2(CCN(CC2)C(=O)Cc2ccc(c(c2)C)C)CCC1=O
• InChI: InChI=1S/C22H32N2O3/c1-17-4-5-19(14-18(17)2)15-21(26)23-10-8-22(9-11-23)7-6-20(25)24(16-22)12-13-27-3/h4-5,14H,6-13,15-16H2,1-3H3
• InChIKey: OZCSMWVZYVBNQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.115814
• LogD (pH = 7.4): 2.1158142
• Log P: 2.1158142
• Molar Refractivity: 107.2692 cm^3
• Polarizability: 41.288555 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.57
• LOG S: -4.11
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 5