6-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]pyridine-2-carboxylic acid

• ChemBase ID: 340683
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: C12(c3c([nH]cn3)CCN1CC(C)C)CCN(c1nc(C(=O)O)ccc1)CC2
• Canonical SMILES: CC(CN1CCc2c(C31CCN(CC3)c1cccc(n1)C(=O)O)nc[nH]2)C
• InChI: InChI=1S/C20H27N5O2/c1-14(2)12-25-9-6-15-18(22-13-21-15)20(25)7-10-24(11-8-20)17-5-3-4-16(23-17)19(26)27/h3-5,13-14H,6-12H2,1-2H3,(H,21,22)(H,26,27)
• InChIKey: UPSXABIBIDXZGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[5-(2-methylpropyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 6-[5-(2-methylpropyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]pyridine-2-carboxylic acid
• Synonyms: 6-(5-isobutyl-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl)pyridine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.6690239
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.2988615
• LogD (pH = 7.4): -0.2596599
• Log P: -0.29058683
• Molar Refractivity: 105.1052 cm^3
• Polarizability: 39.564644 Å^3
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.63
• LOG S: -3.29
• Polar Surface Area: 85.35 Å^2
• Rotatable Bonds: 4