5-cyclobutanecarbonyl-1'-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 373473
• Molecular Formular: C21H31N5O2
• Molecular Mass: 385.50314
• Monoisotopic Mass: 385.24777526
• SMILES: C12(N(C(=O)C3CCC3)CCc3c1nc[nH]3)CCN(C(=O)[C@H]1N(CCC1)C)CC2
• Canonical SMILES: CN1CCC[C@H]1C(=O)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CCC1
• InChI: InChI=1S/C21H31N5O2/c1-24-10-3-6-17(24)20(28)25-12-8-21(9-13-25)18-16(22-14-23-18)7-11-26(21)19(27)15-4-2-5-15/h14-15,17H,2-13H2,1H3,(H,22,23)/t17-/m0/s1
• InChIKey: PXVXPCIFGWOCEV-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclobutanecarbonyl-1'-[(2S)-1-methylpyrrolidine-2-carbonyl]-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 5-cyclobutanecarbonyl-1'-[(2S)-1-methylpyrrolidine-2-carbonyl]-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 5-(cyclobutylcarbonyl)-1'-(1-methyl-L-prolyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.349995
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9513752
• LogD (pH = 7.4): -0.73759794
• Log P: 0.051191695
• Molar Refractivity: 107.0796 cm^3
• Polarizability: 41.330124 Å^3
• Polar Surface Area: 72.54 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: 0.49
• LOG S: -2.43
• Polar Surface Area: 72.54 Å^2
• Rotatable Bonds: 2