1'-(4-propylpyrimidine-5-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase ID: 529276
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)c1c(ncnc1)CCC)CCC2
• Canonical SMILES: CCCc1ncncc1C(=O)N1CCCC2(C1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C20H22N4O2/c1-2-6-16-14(11-21-13-22-16)18(25)24-10-5-9-20(12-24)15-7-3-4-8-17(15)23-19(20)26/h3-4,7-8,11,13H,2,5-6,9-10,12H2,1H3,(H,23,26)
• InChIKey: HIGUOGVFQOGQCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(4-propylpyrimidine-5-carbonyl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC Traditional name: 1'-(4-propylpyrimidine-5-carbonyl)-1H-spiro[indole-3,3'-piperidine]-2-one
• Synonyms: 1'-[(4-propylpyrimidin-5-yl)carbonyl]spiro[indole-3,3'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.179126
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0040789
• LogD (pH = 7.4): 2.0040941
• Log P: 2.004095
• Molar Refractivity: 100.4567 cm^3
• Polarizability: 37.209347 Å^3
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.64
• LOG S: -3.16
• Polar Surface Area: 75.19 Å^2
• Rotatable Bonds: 3