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

• ChemBase ID: 370093
• Molecular Formular: C19H28N6O3
• Molecular Mass: 388.46402
• Monoisotopic Mass: 388.22228879
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)CN(C(=O)N)C)CC2
• Canonical SMILES: NC(=O)N(CC(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1)C
• InChI: InChI=1S/C19H28N6O3/c1-23(18(20)28)11-15(26)24-9-6-19(7-10-24)16-14(21-12-22-16)5-8-25(19)17(27)13-3-2-4-13/h12-13H,2-11H2,1H3,(H2,20,28)(H,21,22)
• InChIKey: JRLDEFYBPURTOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{5-cyclobutanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)-1-methylurea
• IUPAC Traditional name: 1-(2-{5-cyclobutanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl}-2-oxoethyl)-1-methylurea
• Synonyms: N-{2-[5-(cyclobutylcarbonyl)-1,5,6,7-tetrahydro-1'H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidin]-1'-yl]-2-oxoethyl}-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349594
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1277673
• LogD (pH = 7.4): -1.6853075
• Log P: -1.6732132
• Molar Refractivity: 102.7412 cm^3
• Polarizability: 39.2616 Å^3
• Polar Surface Area: 115.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.98
• LOG S: -2.5
• Polar Surface Area: 115.63 Å^2
• Rotatable Bonds: 3