methyl 2-[({3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-yl}carbonyl)amino]acetate

• ChemBase ID: 221810
• Molecular Formular: C15H22N4O3
• Molecular Mass: 306.36018
• Monoisotopic Mass: 306.16919058
• SMILES: N1(C2(c3c(nc[nH]3)CC1)CCCCC2)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)N1CCc2c(C31CCCCC3)[nH]cn2
• InChI: InChI=1S/C15H22N4O3/c1-22-12(20)9-16-14(21)19-8-5-11-13(18-10-17-11)15(19)6-3-2-4-7-15/h10H,2-9H2,1H3,(H,16,21)(H,17,18)
• InChIKey: VGDFNPZIRRDNNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[({3',5',6',7'-tetrahydrospiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-yl}carbonyl)amino]acetate
• IUPAC Traditional name: methyl 2-({6',7'-dihydro-3'H-spiro[cyclohexane-1,4'-imidazo[4,5-c]pyridine]-5'-yl}carbonylamino)acetate

Database IDs

• PubChem SID: 164277720
• PubChem CID: 29148327

CALCULATED PROPERTIES

• Acid pKa: 12.148453
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.33253652
• LogD (pH = 7.4): 0.22921857
• Log P: 0.24982709
• Molar Refractivity: 79.7669 cm^3
• Polarizability: 30.953043 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds