1-methyl-1'-{[2-(propylamino)pyrimidin-5-yl]methyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase ID: 380883
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(Cc1cnc(nc1)NCCC)CCC2
• Canonical SMILES: CCCNc1ncc(cn1)CN1CCCC2(C1)c1ccccc1N(C2=O)C
• InChI: InChI=1S/C21H27N5O/c1-3-10-22-20-23-12-16(13-24-20)14-26-11-6-9-21(15-26)17-7-4-5-8-18(17)25(2)19(21)27/h4-5,7-8,12-13H,3,6,9-11,14-15H2,1-2H3,(H,22,23,24)
• InChIKey: XRVKZPBLVMOYKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1'-{[2-(propylamino)pyrimidin-5-yl]methyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC Traditional name: 1-methyl-1'-{[2-(propylamino)pyrimidin-5-yl]methyl}spiro[indole-3,3'-piperidine]-2-one
• Synonyms: 1-methyl-1'-{[2-(propylamino)pyrimidin-5-yl]methyl}spiro[indole-3,3'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.871959
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.1621983
• LogD (pH = 7.4): 1.5970786
• Log P: 2.2659853
• Molar Refractivity: 108.8365 cm^3
• Polarizability: 40.78685 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.62
• LOG S: -4.1
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 5