1'-(1H-imidazol-2-ylmethyl)-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one

• ChemBase ID: 360316
• Molecular Formular: C17H20N4O
• Molecular Mass: 296.3669
• Monoisotopic Mass: 296.16371128
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(Cc1ncc[nH]1)CCC2
• Canonical SMILES: O=C1N(C)c2c(C31CCCN(C3)Cc1ncc[nH]1)cccc2
• InChI: InChI=1S/C17H20N4O/c1-20-14-6-3-2-5-13(14)17(16(20)22)7-4-10-21(12-17)11-15-18-8-9-19-15/h2-3,5-6,8-9H,4,7,10-12H2,1H3,(H,18,19)
• InChIKey: VSHVWDBPLRXVIY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(1H-imidazol-2-ylmethyl)-1-methyl-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC Traditional name: 1'-(1H-imidazol-2-ylmethyl)-1-methylspiro[indole-3,3'-piperidine]-2-one
• Synonyms: 1'-(1H-imidazol-2-ylmethyl)-1-methylspiro[indole-3,3'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.618474
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.77859807
• LogD (pH = 7.4): 0.82727206
• Log P: 1.1132976
• Molar Refractivity: 85.0416 cm^3
• Polarizability: 32.726963 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.83
• LOG S: -2.92
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2