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

• ChemBase ID: 456817
• Molecular Formular: C18H28N8O
• Molecular Mass: 372.46792
• Monoisotopic Mass: 372.23860756
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(C(=O)CCn1nnnc1)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)C(=O)CCn1cnnn1)nc[nH]2)C
• InChI: InChI=1S/C18H28N8O/c1-14(2)11-25-7-3-15-17(20-12-19-15)18(25)5-9-24(10-6-18)16(27)4-8-26-13-21-22-23-26/h12-14H,3-11H2,1-2H3,(H,19,20)
• InChIKey: UGWRBGKSUBSWLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955417
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.9278986
• LogD (pH = 7.4): -1.3586982
• Log P: -0.37396312
• Molar Refractivity: 115.512 cm^3
• Polarizability: 38.81731 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: 0.81
• LOG S: -2.61
• Polar Surface Area: 95.83 Å^2
• Rotatable Bonds: 5