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

• ChemBase ID: 506626
• Molecular Formular: C20H36N4O3
• Molecular Mass: 380.52484
• Monoisotopic Mass: 380.27874103
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1COCCC1)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C1CCCOC1
• InChI: InChI=1S/C20H36N4O3/c1-2-21-9-11-22(12-10-21)13-14-24-17-20(27-19(24)25)5-7-23(8-6-20)18-4-3-15-26-16-18/h18H,2-17H2,1H3
• InChIKey: KZGYQACMMLYSEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(oxan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(oxan-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-[2-(4-ethylpiperazin-1-yl)ethyl]-8-(tetrahydro-2H-pyran-3-yl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -5.3705163
• LogD (pH = 7.4): -1.8877896
• Log P: 0.45656592
• Molar Refractivity: 106.3271 cm^3
• Polarizability: 41.8307 Å^3
• Polar Surface Area: 48.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.73
• LOG S: -1.59
• Polar Surface Area: 48.49 Å^2
• Rotatable Bonds: 5