5-cyclobutanecarbonyl-1'-(3-methyloxetane-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 410103
• Molecular Formular: C20H28N4O3
• Molecular Mass: 372.46132
• Monoisotopic Mass: 372.21614078
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)C1(COC1)C)CC2
• Canonical SMILES: O=C(N1CCc2c(C31CCN(CC3)C(=O)C1(C)COC1)nc[nH]2)C1CCC1
• InChI: InChI=1S/C20H28N4O3/c1-19(11-27-12-19)18(26)23-9-6-20(7-10-23)16-15(21-13-22-16)5-8-24(20)17(25)14-3-2-4-14/h13-14H,2-12H2,1H3,(H,21,22)
• InChIKey: KICBDAWQAAMEGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutanecarbonyl-1'-(3-methyloxetane-3-carbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclobutanecarbonyl-1'-(3-methyloxetane-3-carbonyl)-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclobutylcarbonyl)-1'-[(3-methyloxetan-3-yl)carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349971
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.512917
• LogD (pH = 7.4): -0.07045714
• Log P: -0.05836286
• Molar Refractivity: 100.106 cm^3
• Polarizability: 38.68147 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.3
• LOG S: -3.48
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 2