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

• ChemBase ID: 395445
• Molecular Formular: C15H16N6O2
• Molecular Mass: 312.32654
• Monoisotopic Mass: 312.13347378
• SMILES: C12(C(=O)Nc3c1cccc3)CN(C(=O)Cn1nnnc1)CCC2
• Canonical SMILES: O=C(N1CCCC2(C1)C(=O)Nc1c2cccc1)Cn1cnnn1
• InChI: InChI=1S/C15H16N6O2/c22-13(8-21-10-16-18-19-21)20-7-3-6-15(9-20)11-4-1-2-5-12(11)17-14(15)23/h1-2,4-5,10H,3,6-9H2,(H,17,23)
• InChIKey: MLVVEZVHMPEMHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-[2-(1H-1,2,3,4-tetrazol-1-yl)acetyl]-1,2-dihydrospiro[indole-3,3'-piperidine]-2-one
• IUPAC Traditional name: 1'-[2-(1,2,3,4-tetrazol-1-yl)acetyl]-1H-spiro[indole-3,3'-piperidine]-2-one
• Synonyms: 1'-(1H-tetrazol-1-ylacetyl)spiro[indole-3,3'-piperidin]-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.179134
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.14900312
• LogD (pH = 7.4): -0.1490037
• Log P: -0.14900301
• Molar Refractivity: 96.278 cm^3
• Polarizability: 30.737783 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: 0.75
• LOG S: -2.12
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 2