3-(2-ethylbutyl)-8-(6-oxopiperazine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one

• ChemBase ID: 399451
• Molecular Formular: C18H30N4O4
• Molecular Mass: 366.4552
• Monoisotopic Mass: 366.22670546
• SMILES: C1(=O)N(CC2(O1)CCN(C(=O)C1NC(=O)CNC1)CC2)CC(CC)CC
• Canonical SMILES: CCC(CN1CC2(OC1=O)CCN(CC2)C(=O)C1CNCC(=O)N1)CC
• InChI: InChI=1S/C18H30N4O4/c1-3-13(4-2)11-22-12-18(26-17(22)25)5-7-21(8-6-18)16(24)14-9-19-10-15(23)20-14/h13-14,19H,3-12H2,1-2H3,(H,20,23)
• InChIKey: QGAGSIMZCKYFCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethylbutyl)-8-(6-oxopiperazine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• IUPAC Traditional name: 3-(2-ethylbutyl)-8-(6-oxopiperazine-2-carbonyl)-1-oxa-3,8-diazaspiro[4.5]decan-2-one
• Synonyms: 3-(2-ethylbutyl)-8-[(6-oxopiperazin-2-yl)carbonyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.868229
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2778431
• LogD (pH = 7.4): -0.41712686
• Log P: -0.38066167
• Molar Refractivity: 95.1861 cm^3
• Polarizability: 37.609367 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.25
• LOG S: -3.4
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 5