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

• ChemBase ID: 512831
• Molecular Formular: C21H30N2O2
• Molecular Mass: 342.4751
• Monoisotopic Mass: 342.23072821
• SMILES: N1(C(=O)CC2(C1)CCN(CC2)C/C=C/c1ccccc1)CCCOC
• Canonical SMILES: COCCCN1CC2(CC1=O)CCN(CC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H30N2O2/c1-25-16-6-13-23-18-21(17-20(23)24)10-14-22(15-11-21)12-5-9-19-7-3-2-4-8-19/h2-5,7-9H,6,10-18H2,1H3/b9-5+
• InChIKey: JFDDCGLFYVLNGO-WEVVVXLNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxypropyl)-8-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-(3-methoxypropyl)-8-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one
• Synonyms: 2-(3-methoxypropyl)-8-[(2E)-3-phenylprop-2-en-1-yl]-2,8-diazaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.9115073
• LogD (pH = 7.4): 0.8367921
• Log P: 1.9775171
• Molar Refractivity: 103.3893 cm^3
• Polarizability: 39.763515 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.67
• LOG S: -3.98
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7