1-[2-(propan-2-yl)pyrimidine-4-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one

• ChemBase ID: 695605
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: C12(C(=O)Nc3c(N1)cccc3)CCN(C(=O)c1nc(ncc1)C(C)C)CC2
• Canonical SMILES: O=C1Nc2ccccc2NC21CCN(CC2)C(=O)c1ccnc(n1)C(C)C
• InChI: InChI=1S/C20H23N5O2/c1-13(2)17-21-10-7-16(22-17)18(26)25-11-8-20(9-12-25)19(27)23-14-5-3-4-6-15(14)24-20/h3-7,10,13,24H,8-9,11-12H2,1-2H3,(H,23,27)
• InChIKey: XPCSAVYQJRIMSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(propan-2-yl)pyrimidine-4-carbonyl]-3',4'-dihydro-1'H-spiro[piperidine-4,2'-quinoxaline]-3'-one
• IUPAC Traditional name: 1-(2-isopropylpyrimidine-4-carbonyl)-1',4'-dihydrospiro[piperidine-4,2'-quinoxaline]-3'-one
• Synonyms: 1-[(2-isopropyl-4-pyrimidinyl)carbonyl]-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): 1.8401816
• LogD (pH = 7.4): 1.8401902
• Log P: 1.8401917
• Molar Refractivity: 105.1064 cm^3
• Polarizability: 38.36742 Å^3
• Polar Surface Area: 87.22 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: 1.16
• LOG S: -2.85
• Polar Surface Area: 87.22 Å^2
• Rotatable Bonds: 2