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

• ChemBase ID: 518624
• Molecular Formular: C18H28N8O
• Molecular Mass: 372.46792
• Monoisotopic Mass: 372.23860756
• SMILES: n1(nnnc1C)CC(=O)N1CCC2(c3c([nH]cn3)CCN2CCCC)CC1
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)Cn1nnnc1C)nc[nH]2
• InChI: InChI=1S/C18H28N8O/c1-3-4-8-25-9-5-15-17(20-13-19-15)18(25)6-10-24(11-7-18)16(27)12-26-14(2)21-22-23-26/h13H,3-12H2,1-2H3,(H,19,20)
• InChIKey: XYSDYVOFNOVUSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955418
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8449519
• LogD (pH = 7.4): -1.2784178
• Log P: -0.4083153
• Molar Refractivity: 115.3827 cm^3
• Polarizability: 38.739613 Å^3
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.55
• LOG S: -2.38
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 5