2-{2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}-2-azaspiro[4.5]decan-3-one

• ChemBase ID: 391615
• Molecular Formular: C20H27N3O4
• Molecular Mass: 373.44608
• Monoisotopic Mass: 373.20015636
• SMILES: N1(C(=O)CC2(C1)CCCCC2)CC(=O)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(=O)c1ccco1)CN1CC2(CC1=O)CCCCC2
• InChI: InChI=1S/C20H27N3O4/c24-17-13-20(6-2-1-3-7-20)15-23(17)14-18(25)21-8-10-22(11-9-21)19(26)16-5-4-12-27-16/h4-5,12H,1-3,6-11,13-15H2
• InChIKey: FGVLOSLJAFJKHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}-2-azaspiro[4.5]decan-3-one
• IUPAC Traditional name: 2-{2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl}-2-azaspiro[4.5]decan-3-one
• Synonyms: 2-{2-[4-(2-furoyl)piperazin-1-yl]-2-oxoethyl}-2-azaspiro[4.5]decan-3-one

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 19.452478
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.36384827
• LogD (pH = 7.4): 0.36384836
• Log P: 0.36384836
• Molar Refractivity: 99.108 cm^3
• Polarizability: 37.957047 Å^3
• Polar Surface Area: 74.07 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 1.31
• LOG S: -3.04
• Polar Surface Area: 74.07 Å^2