1-methyl-1'-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase ID: 370236
• Molecular Formular: C19H18N6O2
• Molecular Mass: 362.38522
• Monoisotopic Mass: 362.14912385
• SMILES: c1(nc2n(n1)cccn2)C(=O)N1CC2(C(=O)N(c3c2cccc3)C)CCC1
• Canonical SMILES: O=C1N(C)c2c(C31CCCN(C3)C(=O)c1nn3c(n1)nccc3)cccc2
• InChI: InChI=1S/C19H18N6O2/c1-23-14-7-3-2-6-13(14)19(17(23)27)8-4-10-24(12-19)16(26)15-21-18-20-9-5-11-25(18)22-15/h2-3,5-7,9,11H,4,8,10,12H2,1H3
• InChIKey: GKSBOYBAHCJRLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1'-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC Traditional name: 1-methyl-1'-{[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl}spiro[indole-3,3'-piperidine]-2-one
• Synonyms: 1-methyl-1'-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylcarbonyl)spiro[indole-3,3'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6508517
• LogD (pH = 7.4): 1.6508517
• Log P: 1.6508517
• Molar Refractivity: 110.2967 cm^3
• Polarizability: 36.628136 Å^3
• Polar Surface Area: 83.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.54
• LOG S: -2.3
• Polar Surface Area: 83.7 Å^2
• Rotatable Bonds: 1