2-(3-hydroxypropyl)-8-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase ID: 437429
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1(C(=O)CCC2(C1)CN(C/C=C/c1ccccc1)CCC2)CCCO
• Canonical SMILES: OCCCN1CC2(CCCN(C2)C/C=C/c2ccccc2)CCC1=O
• InChI: InChI=1S/C21H30N2O2/c24-16-6-15-23-18-21(12-10-20(23)25)11-5-14-22(17-21)13-4-9-19-7-2-1-3-8-19/h1-4,7-9,24H,5-6,10-18H2/b9-4+
• InChIKey: OQRADWPVJNLNSV-RUDMXATFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-hydroxypropyl)-8-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC Traditional name: 2-(3-hydroxypropyl)-8-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[5.5]undecan-3-one
• Synonyms: 2-(3-hydroxypropyl)-8-[(2E)-3-phenyl-2-propen-1-yl]-2,8-diazaspiro[5.5]undecan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932523
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.97158927
• LogD (pH = 7.4): 0.77263415
• Log P: 1.9348668
• Molar Refractivity: 103.0851 cm^3
• Polarizability: 39.68957 Å^3
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.39
• LOG S: -3.74
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 6