1-(2-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-oxoethyl)-4-ethylpiperazine-2,3-dione

• ChemBase ID: 825806
• Molecular Formular: C21H27N3O3
• Molecular Mass: 369.45738
• Monoisotopic Mass: 369.20524174
• SMILES: C1(=O)C(=O)N(CCN1CC(=O)N1CCC2(c3c(CC2)cccc3)CC1)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)CC(=O)N1CCC2(CC1)CCc1c2cccc1
• InChI: InChI=1S/C21H27N3O3/c1-2-22-13-14-24(20(27)19(22)26)15-18(25)23-11-9-21(10-12-23)8-7-16-5-3-4-6-17(16)21/h3-6H,2,7-15H2,1H3
• InChIKey: HTSDIGFXRDTLTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-oxoethyl)-4-ethylpiperazine-2,3-dione
• IUPAC Traditional name: 1-(2-{2,3-dihydrospiro[indene-1,4'-piperidine]-1'-yl}-2-oxoethyl)-4-ethylpiperazine-2,3-dione
• Synonyms: 1-[2-(2,3-dihydro-1'H-spiro[indene-1,4'-piperidin]-1'-yl)-2-oxoethyl]-4-ethylpiperazine-2,3-dione

CALCULATED PROPERTIES

JChem

• Acid pKa: 18.458063
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9416751
• LogD (pH = 7.4): 0.9416751
• Log P: 0.9416751
• Molar Refractivity: 102.6493 cm^3
• Polarizability: 39.32632 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.25
• LOG S: -2.96
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3