2-ethyl-9-(2-hydroxyacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 354118
• Molecular Formular: C19H26N2O3
• Molecular Mass: 330.42134
• Monoisotopic Mass: 330.1943427
• SMILES: C1(=O)N(CC2(CC1c1ccccc1)CCN(C(=O)CO)CC2)CC
• Canonical SMILES: CCN1CC2(CCN(CC2)C(=O)CO)CC(C1=O)c1ccccc1
• InChI: InChI=1S/C19H26N2O3/c1-2-20-14-19(8-10-21(11-9-19)17(23)13-22)12-16(18(20)24)15-6-4-3-5-7-15/h3-7,16,22H,2,8-14H2,1H3
• InChIKey: XILMMXUVFVLBBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-9-(2-hydroxyacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-ethyl-9-(2-hydroxyacetyl)-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-ethyl-9-glycoloyl-4-phenyl-2,9-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.632836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51795715
• LogD (pH = 7.4): 0.51795703
• Log P: 0.5179573
• Molar Refractivity: 92.5417 cm^3
• Polarizability: 35.850002 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.28
• LOG S: -2.7
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3