8-[1-(hydroxymethyl)cyclopropanecarbonyl]-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one

• ChemBase ID: 782731
• Molecular Formular: C22H28N2O3
• Molecular Mass: 368.46932
• Monoisotopic Mass: 368.20999277
• SMILES: C1(C(=O)N2CCC3(CN(C(=O)C3)C/C=C/c3ccccc3)CC2)(CC1)CO
• Canonical SMILES: OCC1(CC1)C(=O)N1CCC2(CC1)CN(C(=O)C2)C/C=C/c1ccccc1
• InChI: InChI=1S/C22H28N2O3/c25-17-22(8-9-22)20(27)23-13-10-21(11-14-23)15-19(26)24(16-21)12-4-7-18-5-2-1-3-6-18/h1-7,25H,8-17H2/b7-4+
• InChIKey: LVUFRWTYJFHVBC-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-[1-(hydroxymethyl)cyclopropanecarbonyl]-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 8-[1-(hydroxymethyl)cyclopropanecarbonyl]-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 8-{[1-(hydroxymethyl)cyclopropyl]carbonyl}-2-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.911079
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2464662
• LogD (pH = 7.4): 1.2464666
• Log P: 1.2464666
• Molar Refractivity: 105.4265 cm^3
• Polarizability: 40.47577 Å^3
• Polar Surface Area: 60.85 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: 1.46
• LOG S: -3.13
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5