2-(3-hydroxypropyl)-9-[(2,4,5-trimethylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 530166
• Molecular Formular: C22H34N2O2
• Molecular Mass: 358.51756
• Monoisotopic Mass: 358.26202834
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1cc(c(cc1C)C)C)CC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCN(CC2)Cc2cc(C)c(cc2C)C)CCC1=O
• InChI: InChI=1S/C22H34N2O2/c1-17-13-19(3)20(14-18(17)2)15-23-10-7-22(8-11-23)6-5-21(26)24(16-22)9-4-12-25/h13-14,25H,4-12,15-16H2,1-3H3
• InChIKey: UXBFBHYFVXDZGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypropyl)-9-[(2,4,5-trimethylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-hydroxypropyl)-9-[(2,4,5-trimethylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-hydroxypropyl)-9-(2,4,5-trimethylbenzyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.65828526
• LogD (pH = 7.4): 0.6763716
• Log P: 2.709308
• Molar Refractivity: 108.0441 cm^3
• Polarizability: 41.45975 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -4.31
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 5