1-methyl-1'-(9H-purin-6-yl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase ID: 728099
• Molecular Formular: C18H18N6O
• Molecular Mass: 334.37512
• Monoisotopic Mass: 334.15420923
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(c1c3c([nH]cn3)ncn1)CCC2
• Canonical SMILES: O=C1N(C)c2c(C31CCCN(C3)c1ncnc3c1nc[nH]3)cccc2
• InChI: InChI=1S/C18H18N6O/c1-23-13-6-3-2-5-12(13)18(17(23)25)7-4-8-24(9-18)16-14-15(20-10-19-14)21-11-22-16/h2-3,5-6,10-11H,4,7-9H2,1H3,(H,19,20,21,22)
• InChIKey: QNOOBZZAHHZPAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1'-(9H-purin-6-yl)-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC Traditional name: 1-methyl-1'-(9H-purin-6-yl)spiro[indole-3,3'-piperidine]-2-one
• Synonyms: 1-methyl-1'-(9H-purin-6-yl)spiro[indole-3,3'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.839787
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.5397358
• LogD (pH = 7.4): 1.6451434
• Log P: 1.6499156
• Molar Refractivity: 94.4866 cm^3
• Polarizability: 35.561825 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.58
• LOG S: -3.84
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 1