1'-(2-amino-6-methoxypyrimidin-4-yl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase ID: 763420
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: n1c(N2CCC3(C(=O)Nc4c3cccc4)CC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCC2(CC1)C(=O)Nc1c2cccc1
• InChI: InChI=1S/C17H19N5O2/c1-24-14-10-13(20-16(18)21-14)22-8-6-17(7-9-22)11-4-2-3-5-12(11)19-15(17)23/h2-5,10H,6-9H2,1H3,(H,19,23)(H2,18,20,21)
• InChIKey: JSDXVIRBTPQIPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(2-amino-6-methoxypyrimidin-4-yl)-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC Traditional name: 1'-(2-amino-6-methoxypyrimidin-4-yl)-1H-spiro[indole-3,4'-piperidine]-2-one
• Synonyms: 1'-(2-amino-6-methoxypyrimidin-4-yl)spiro[indole-3,4'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.236015
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.9385751
• LogD (pH = 7.4): 2.142024
• Log P: 2.2628682
• Molar Refractivity: 94.0847 cm^3
• Polarizability: 33.73533 Å^3
• Polar Surface Area: 93.37 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: 2.49
• LOG S: -3.7
• Polar Surface Area: 93.37 Å^2
• Rotatable Bonds: 2