1'-[6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carbonyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase ID: 762798
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1c(=O)[nH]c(nc1)C(C)C)CCC2
• Canonical SMILES: O=C1Nc2c(C31CCCN(C3)C(=O)c1cnc([nH]c1=O)C(C)C)cccc2
• InChI: InChI=1S/C20H22N4O3/c1-12(2)16-21-10-13(17(25)23-16)18(26)24-9-5-8-20(11-24)14-6-3-4-7-15(14)22-19(20)27/h3-4,6-7,10,12H,5,8-9,11H2,1-2H3,(H,22,27)(H,21,23,25)
• InChIKey: CPMKZPUIWMLWCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[6-oxo-2-(propan-2-yl)-1,6-dihydropyrimidine-5-carbonyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC Traditional name: 1'-(2-isopropyl-4-oxo-3H-pyrimidine-5-carbonyl)-1H-spiro[indole-3,3'-piperidine]-2-one
• Synonyms: 1'-[(2-isopropyl-6-oxo-1,6-dihydropyrimidin-5-yl)carbonyl]spiro[indole-3,3'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.952257
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3418459
• LogD (pH = 7.4): 1.3313605
• Log P: 1.3419832
• Molar Refractivity: 101.2842 cm^3
• Polarizability: 38.045227 Å^3
• Polar Surface Area: 90.87 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: 0.91
• LOG S: -2.65
• Polar Surface Area: 95.16 Å^2
• Rotatable Bonds: 2