1',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]

• ChemBase ID: 122363
• Molecular Formular: C11H17N3
• Molecular Mass: 191.27278
• Monoisotopic Mass: 191.14224756
• SMILES: c12nc[nH]c1CCNC12CCCCC1
• Canonical SMILES: C1CCC2(CC1)NCCc1c2nc[nH]1
• InChI: InChI=1S/C11H17N3/c1-2-5-11(6-3-1)10-9(4-7-14-11)12-8-13-10/h8,14H,1-7H2,(H,12,13)
• InChIKey: XKIAHMSAUTZOBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]; 3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]
• IUPAC Traditional name: 1',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]; 3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]
• Synonyms: 1',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]; 3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]

Database IDs

• CAS Number: 18096-45-2
• MDL Number: MFCD08741858
• PubChem SID: 162216716
• PubChem CID: 12397494

CALCULATED PROPERTIES

• Acid pKa: 13.590181
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9730963
• LogD (pH = 7.4): -0.2771339
• Log P: 1.1258769
• Molar Refractivity: 55.7739 cm^3
• Polarizability: 21.862555 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds