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

• ChemBase ID: 396750
• Molecular Formular: C20H37N5O2
• Molecular Mass: 379.54008
• Monoisotopic Mass: 379.29472545
• SMILES: C1(=O)N(CC2(O1)CCN(CC2)C1CNCCC1)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)C1CCCNC1
• InChI: InChI=1S/C20H37N5O2/c1-2-22-10-12-23(13-11-22)14-15-25-17-20(27-19(25)26)5-8-24(9-6-20)18-4-3-7-21-16-18/h18,21H,2-17H2,1H3
• InChIKey: STHSQXCXDBCAMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -6.9831223
• LogD (pH = 7.4): -3.4748108
• Log P: 0.13913801
• Molar Refractivity: 108.008 cm^3
• Polarizability: 42.658108 Å^3
• Polar Surface Area: 51.29 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.66
• LOG S: -1.52
• Polar Surface Area: 51.29 Å^2
• Rotatable Bonds: 5