1-(5,6-dimethylpyrimidin-4-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 827429
• Molecular Formular: C18H21N5O
• Molecular Mass: 323.39224
• Monoisotopic Mass: 323.17461032
• SMILES: c1(c(c(ncn1)C)C)N1CCC2(C(=O)Nc3c(N2)cccc3)CC1
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)c1ncnc(c1C)C
• InChI: InChI=1S/C18H21N5O/c1-12-13(2)19-11-20-16(12)23-9-7-18(8-10-23)17(24)21-14-5-3-4-6-15(14)22-18/h3-6,11,22H,7-10H2,1-2H3,(H,21,24)
• InChIKey: MYPPUUBOYMXJPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5,6-dimethylpyrimidin-4-yl)-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-(5,6-dimethylpyrimidin-4-yl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-(5,6-dimethyl-4-pyrimidinyl)-1',4'-dihydro-3'H-spiro[piperidine-4,2'-quinoxalin]-3'-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97373
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3721554
• LogD (pH = 7.4): 1.8359189
• Log P: 1.8468755
• Molar Refractivity: 97.1556 cm^3
• Polarizability: 34.72936 Å^3
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.78
• LOG S: -3.08
• Polar Surface Area: 70.15 Å^2
• Rotatable Bonds: 1