1'-(1H-1,3-benzodiazole-2-carbonyl)-5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

• ChemBase ID: 628604
• Molecular Formular: C22H24N6O2
• Molecular Mass: 404.46496
• Monoisotopic Mass: 404.19607404
• SMILES: C12(N(C(=O)C3CC3)CCc3c1nc[nH]3)CCN(C(=O)c1nc3c([nH]1)cccc3)CC2
• Canonical SMILES: O=C(c1nc2c([nH]1)cccc2)N1CCC2(CC1)N(CCc1c2nc[nH]1)C(=O)C1CC1
• InChI: InChI=1S/C22H24N6O2/c29-20(14-5-6-14)28-10-7-17-18(24-13-23-17)22(28)8-11-27(12-9-22)21(30)19-25-15-3-1-2-4-16(15)26-19/h1-4,13-14H,5-12H2,(H,23,24)(H,25,26)
• InChIKey: BYEGYTMCMSGTPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1'-(1H-1,3-benzodiazole-2-carbonyl)-5-cyclopropanecarbonyl-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• IUPAC Traditional name: 1'-(1H-1,3-benzodiazole-2-carbonyl)-5-cyclopropanecarbonyl-6,7-dihydro-1H-spiro[imidazo[4,5-c]pyridine-4,4'-piperidine]
• Synonyms: 1'-(1H-benzimidazol-2-ylcarbonyl)-5-(cyclopropylcarbonyl)-1,5,6,7-tetrahydrospiro[imidazo[4,5-c]pyridine-4,4'-piperidine]

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.787976
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.16042027
• LogD (pH = 7.4): 0.5879887
• Log P: 0.6153483
• Molar Refractivity: 110.8215 cm^3
• Polarizability: 43.178356 Å^3
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.82
• LOG S: -2.85
• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 2