2-(2-hydroxyethyl)-9-[(4-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 837649
• Molecular Formular: C19H28N2O2
• Molecular Mass: 316.43782
• Monoisotopic Mass: 316.21507815
• SMILES: N1(C(=O)CCC2(C1)CCN(Cc1ccc(cc1)C)CC2)CCO
• Canonical SMILES: OCCN1CC2(CCN(CC2)Cc2ccc(cc2)C)CCC1=O
• InChI: InChI=1S/C19H28N2O2/c1-16-2-4-17(5-3-16)14-20-10-8-19(9-11-20)7-6-18(23)21(15-19)12-13-22/h2-5,22H,6-15H2,1H3
• InChIKey: JDGJVKVBVZBYQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-hydroxyethyl)-9-[(4-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(2-hydroxyethyl)-9-[(4-methylphenyl)methyl]-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(2-hydroxyethyl)-9-(4-methylbenzyl)-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.574229
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6365501
• LogD (pH = 7.4): -0.10602406
• Log P: 1.6225053
• Molar Refractivity: 93.0963 cm^3
• Polarizability: 36.0862 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.78
• LOG S: -3.03
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 4