5-butyl-1'-(2,5-dimethylfuran-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 722935
• Molecular Formular: C21H30N4O2
• Molecular Mass: 370.4885
• Monoisotopic Mass: 370.23687622
• SMILES: c1(C(=O)N2CCC3(c4c([nH]cn4)CCN3CCCC)CC2)c(oc(c1)C)C
• Canonical SMILES: CCCCN1CCc2c(C31CCN(CC3)C(=O)c1cc(oc1C)C)nc[nH]2
• InChI: InChI=1S/C21H30N4O2/c1-4-5-9-25-10-6-18-19(23-14-22-18)21(25)7-11-24(12-8-21)20(26)17-13-15(2)27-16(17)3/h13-14H,4-12H2,1-3H3,(H,22,23)
• InChIKey: VBKFSLABLRTDIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-butyl-1'-(2,5-dimethylfuran-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-butyl-1'-(2,5-dimethylfuran-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-butyl-1'-(2,5-dimethyl-3-furoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.955417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5736214
• LogD (pH = 7.4): 0.98913777
• Log P: 1.8081218
• Molar Refractivity: 107.4498 cm^3
• Polarizability: 40.219364 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.92
• LOG S: -4.39
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 4