1-methyl-1'-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase ID: 672454
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: C1(=O)C2(c3c(N1C)cccc3)CCN(C(=O)CCc1n[nH]c(=O)cc1)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)c1ccccc1N(C2=O)C)CCc1ccc(=O)[nH]n1
• InChI: InChI=1S/C20H22N4O3/c1-23-16-5-3-2-4-15(16)20(19(23)27)10-12-24(13-11-20)18(26)9-7-14-6-8-17(25)22-21-14/h2-6,8H,7,9-13H2,1H3,(H,22,25)
• InChIKey: QTMPHQUZQRCXHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-1'-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC Traditional name: 1-methyl-1'-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]spiro[indole-3,4'-piperidine]-2-one
• Synonyms: 1-methyl-1'-[3-(6-oxo-1,6-dihydropyridazin-3-yl)propanoyl]spiro[indole-3,4'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.502823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25642166
• LogD (pH = 7.4): 0.2561222
• Log P: 0.2564257
• Molar Refractivity: 101.2594 cm^3
• Polarizability: 38.044643 Å^3
• Polar Surface Area: 82.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.8
• LOG S: -2.56
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 3