1'-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase ID: 607382
• Molecular Formular: C20H18N6O2
• Molecular Mass: 374.39592
• Monoisotopic Mass: 374.14912385
• SMILES: C12(C(=O)Nc3c1cccc3)CCN(C(=O)c1cc(n3cnnc3)ncc1)CC2
• Canonical SMILES: O=C1Nc2c(C31CCN(CC3)C(=O)c1ccnc(c1)n1cnnc1)cccc2
• InChI: InChI=1S/C20H18N6O2/c27-18(14-5-8-21-17(11-14)26-12-22-23-13-26)25-9-6-20(7-10-25)15-3-1-2-4-16(15)24-19(20)28/h1-5,8,11-13H,6-7,9-10H2,(H,24,28)
• InChIKey: HSEFKJJSDZBVEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC Traditional name: 1'-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]-1H-spiro[indole-3,4'-piperidine]-2-one
• Synonyms: 1'-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]spiro[indole-3,4'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.236344
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6744086
• LogD (pH = 7.4): 0.67471665
• Log P: 0.6747212
• Molar Refractivity: 116.4482 cm^3
• Polarizability: 38.21214 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.09
• LOG S: -3.16
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 2