1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase ID: 332694
• Molecular Formular: C17H24N8O2
• Molecular Mass: 372.42486
• Monoisotopic Mass: 372.20222205
• SMILES: C12(c3c([nH]cn3)CCN1C(=O)C)CCN(C(=O)CCn1nnnc1C)CC2
• Canonical SMILES: O=C(N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C)CCn1nnnc1C
• InChI: InChI=1S/C17H24N8O2/c1-12-20-21-22-25(12)8-4-15(27)23-9-5-17(6-10-23)16-14(18-11-19-16)3-7-24(17)13(2)26/h11H,3-10H2,1-2H3,(H,18,19)
• InChIKey: JTSRMRZVYHCIHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-acetyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC Traditional name: 1-{5-acetyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-3-(5-methyl-1,2,3,4-tetrazol-1-yl)propan-1-one
• Synonyms: 5-acetyl-1'-[3-(5-methyl-1H-tetrazol-1-yl)propanoyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349975
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.7228646
• LogD (pH = 7.4): -2.2804017
• Log P: -2.2683072
• Molar Refractivity: 110.4797 cm^3
• Polarizability: 36.72826 Å^3
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.33
• LOG S: -2.09
• Polar Surface Area: 112.9 Å^2
• Rotatable Bonds: 3