3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2E)-3-phenylprop-2-en-1-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 351480
• Molecular Formular: C24H36N4O2
• Molecular Mass: 412.56824
• Monoisotopic Mass: 412.28382641
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C/C=C/c1ccccc1)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C/C=C/c1ccccc1
• InChI: InChI=1S/C24H36N4O2/c1-2-25-15-17-27(18-16-25)19-20-28-21-24(30-23(28)29)10-13-26(14-11-24)12-6-9-22-7-4-3-5-8-22/h3-9H,2,10-21H2,1H3/b9-6+
• InChIKey: BDYQFVUIDXFVBC-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2E)-3-phenylprop-2-en-1-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2E)-3-phenylprop-2-en-1-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-[(2E)-3-phenylprop-2-en-1-yl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.0813892
• LogD (pH = 7.4): 0.44461104
• Log P: 2.3723657
• Molar Refractivity: 123.0036 cm^3
• Polarizability: 47.612156 Å^3
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.73
• LOG S: -3.53
• Polar Surface Area: 39.26 Å^2
• Rotatable Bonds: 7