1-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 833626
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1(C(C(=O)N2CCC3(C(=O)Nc4c(N3)cccc4)CC2)C)nc(cc1C)C
• Canonical SMILES: O=C(C(n1nc(cc1C)C)C)N1CCC2(CC1)Nc1ccccc1NC2=O
• InChI: InChI=1S/C20H25N5O2/c1-13-12-14(2)25(23-13)15(3)18(26)24-10-8-20(9-11-24)19(27)21-16-6-4-5-7-17(16)22-20/h4-7,12,15,22H,8-11H2,1-3H3,(H,21,27)
• InChIKey: DZCYBNYITYPNOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.97373
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.866644
• LogD (pH = 7.4): 0.8690102
• Log P: 0.86904156
• Molar Refractivity: 116.9552 cm^3
• Polarizability: 38.9303 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.07
• LOG S: -3.65
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 2