1'-[1-(1-phenylethyl)-1H-1,2,3,4-tetrazol-5-yl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one

• ChemBase ID: 599480
• Molecular Formular: C21H22N6O
• Molecular Mass: 374.43898
• Monoisotopic Mass: 374.18550935
• SMILES: n1(c(nnn1)N1CCC2(C(=O)Nc3c2cccc3)CC1)C(c1ccccc1)C
• Canonical SMILES: CC(n1nnnc1N1CCC2(CC1)C(=O)Nc1c2cccc1)c1ccccc1
• InChI: InChI=1S/C21H22N6O/c1-15(16-7-3-2-4-8-16)27-20(23-24-25-27)26-13-11-21(12-14-26)17-9-5-6-10-18(17)22-19(21)28/h2-10,15H,11-14H2,1H3,(H,22,28)
• InChIKey: JCTXUNRZPGQVIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[1-(1-phenylethyl)-1H-1,2,3,4-tetrazol-5-yl]-1,2-dihydrospiro[indole-3,4'-piperidine]-2-one
• IUPAC Traditional name: 1'-[1-(1-phenylethyl)-1,2,3,4-tetrazol-5-yl]-1H-spiro[indole-3,4'-piperidine]-2-one
• Synonyms: 1'-[1-(1-phenylethyl)-1H-tetrazol-5-yl]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): 3.5100384
• LogD (pH = 7.4): 3.5100381
• Log P: 3.5100386
• Molar Refractivity: 121.6651 cm^3
• Polarizability: 40.100666 Å^3
• Polar Surface Area: 75.94 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: 2.52
• LOG S: -4.08
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 3