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

• ChemBase ID: 630361
• Molecular Formular: C20H33N5O3
• Molecular Mass: 391.50772
• Monoisotopic Mass: 391.25833994
• SMILES: C1(=O)N(CC2(O1)CCN(Cc1nc(oc1)C)CC2)CCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCN1CC2(OC1=O)CCN(CC2)Cc1coc(n1)C
• InChI: InChI=1S/C20H33N5O3/c1-3-22-8-10-23(11-9-22)12-13-25-16-20(28-19(25)26)4-6-24(7-5-20)14-18-15-27-17(2)21-18/h15H,3-14,16H2,1-2H3
• InChIKey: BRNLORVJAKBFTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.375532
• LogD (pH = 7.4): -1.3269645
• Log P: -0.09112199
• Molar Refractivity: 107.3129 cm^3
• Polarizability: 41.850014 Å^3
• Polar Surface Area: 65.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: -0.04
• LOG S: -2.32
• Polar Surface Area: 65.29 Å^2
• Rotatable Bonds: 6