1'-{imidazo[1,2-a]pyridine-2-carbonyl}-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 864250
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1CCC2(c3c([nH]cn3)CCN2CCC)CC1
• Canonical SMILES: CCCN1CCc2c(C31CCN(CC3)C(=O)c1nc3n(c1)cccc3)nc[nH]2
• InChI: InChI=1S/C21H26N6O/c1-2-9-27-11-6-16-19(23-15-22-16)21(27)7-12-25(13-8-21)20(28)17-14-26-10-4-3-5-18(26)24-17/h3-5,10,14-15H,2,6-9,11-13H2,1H3,(H,22,23)
• InChIKey: VGTBWBUPTCAVFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-{imidazo[1,2-a]pyridine-2-carbonyl}-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-{imidazo[1,2-a]pyridine-2-carbonyl}-5-propyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-5-propyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Polarizability: 40.941814 Å^3
• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.955414
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2019649
• LogD (pH = 7.4): 0.33878264
• Log P: 0.99633896
• Molar Refractivity: 109.5424 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 69.53 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.21
• LOG S: -2.99