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

• ChemBase ID: 435902
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(CC2)CCC(c1oc(cc1)C)C
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)CCC(c1ccc(o1)C)C)nc[nH]2)C1CC1
• InChI: InChI=1S/C23H32N4O2/c1-16(20-6-3-17(2)29-20)7-11-26-13-9-23(10-14-26)21-19(24-15-25-21)8-12-27(23)22(28)18-4-5-18/h3,6,15-16,18H,4-5,7-14H2,1-2H3,(H,24,25)
• InChIKey: ACXINXULHXKMGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropanecarbonyl-1'-[3-(5-methylfuran-2-yl)butyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclopropanecarbonyl-1'-[3-(5-methylfuran-2-yl)butyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclopropylcarbonyl)-1'-[3-(5-methyl-2-furyl)butyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.350097
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.5219035
• LogD (pH = 7.4): 0.3880515
• Log P: 1.7970527
• Molar Refractivity: 113.6269 cm^3
• Polarizability: 43.45931 Å^3
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -4.16
• Polar Surface Area: 65.37 Å^2
• Rotatable Bonds: 5