1-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyrrolidin-1-yl)propan-1-one

• ChemBase ID: 445478
• Molecular Formular: C22H33N5O2
• Molecular Mass: 399.52972
• Monoisotopic Mass: 399.26342532
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)C(N1CCCC1)C)CC2
• Canonical SMILES: O=C(C(N1CCCC1)C)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C22H33N5O2/c1-16(25-10-2-3-11-25)20(28)26-13-8-22(9-14-26)19-18(23-15-24-19)7-12-27(22)21(29)17-5-4-6-17/h15-17H,2-14H2,1H3,(H,23,24)
• InChIKey: CTMXKPWJXLZZAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyrrolidin-1-yl)propan-1-one
• IUPAC Traditional name: 1-{5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-(pyrrolidin-1-yl)propan-1-one
• Synonyms: 5-(cyclobutylcarbonyl)-1'-(2-pyrrolidin-1-ylpropanoyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.350016
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8193102
• LogD (pH = 7.4): -0.6096697
• Log P: 0.40799966
• Molar Refractivity: 111.8282 cm^3
• Polarizability: 43.16787 Å^3
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.41
• LOG S: -3.32
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 3