4'-[(4,6-dimethylpyrimidin-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 822028
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: N1(C(=O)C2(Nc3c1cccc3)CCNCC2)Cc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CN1c2ccccc2NC2(C1=O)CCNCC2
• InChI: InChI=1S/C19H23N5O/c1-13-11-14(2)22-17(21-13)12-24-16-6-4-3-5-15(16)23-19(18(24)25)7-9-20-10-8-19/h3-6,11,20,23H,7-10,12H2,1-2H3
• InChIKey: OCWIVGSJVCCVNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4'-[(4,6-dimethylpyrimidin-2-yl)methyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 4'-[(4,6-dimethylpyrimidin-2-yl)methyl]-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 4'-[(4,6-dimethyl-2-pyrimidinyl)methyl]-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.867731
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.5740664
• LogD (pH = 7.4): -1.580752
• Log P: 0.74314445
• Molar Refractivity: 97.8384 cm^3
• Polarizability: 36.95338 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.88
• LOG S: -3.27
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 2