2-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-yl}pyridine-3-carbonitrile

• ChemBase ID: 861228
• Molecular Formular: C19H18N4O
• Molecular Mass: 318.37242
• Monoisotopic Mass: 318.14806122
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(c1c(C#N)cccn1)CCC2
• Canonical SMILES: N#Cc1cccnc1N1CCCC2(C1)C(=O)N(c1c2cccc1)C
• InChI: InChI=1S/C19H18N4O/c1-22-16-8-3-2-7-15(16)19(18(22)24)9-5-11-23(13-19)17-14(12-20)6-4-10-21-17/h2-4,6-8,10H,5,9,11,13H2,1H3
• InChIKey: ALQBIVVVCWHOHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-methyl-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-yl}pyridine-3-carbonitrile
• IUPAC Traditional name: 2-{1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-yl}pyridine-3-carbonitrile
• Synonyms: 2-(1-methyl-2-oxo-1,2-dihydro-1'H-spiro[indole-3,3'-piperidin]-1'-yl)nicotinonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.5572274
• LogD (pH = 7.4): 2.558118
• Log P: 2.5581295
• Molar Refractivity: 92.5239 cm^3
• Polarizability: 34.620792 Å^3
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.54
• LOG S: -3.96
• Polar Surface Area: 60.23 Å^2
• Rotatable Bonds: 1