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

• ChemBase ID: 221739
• Molecular Formular: C16H23N5O4
• Molecular Mass: 349.38492
• Monoisotopic Mass: 349.17500424
• SMILES: C12(N(C(=O)NCC(=O)OC)CCc3c1[nH]cn3)CCN(C(=O)C)CC2
• Canonical SMILES: COC(=O)CNC(=O)N1CCc2c(C31CCN(CC3)C(=O)C)[nH]cn2
• InChI: InChI=1S/C16H23N5O4/c1-11(22)20-7-4-16(5-8-20)14-12(18-10-19-14)3-6-21(16)15(24)17-9-13(23)25-2/h10H,3-9H2,1-2H3,(H,17,24)(H,18,19)
• InChIKey: QNGDZQZGQKAYLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277649
• PubChem CID: 29148119

CALCULATED PROPERTIES

• Acid pKa: 12.145888
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.8776612
• LogD (pH = 7.4): -2.3163133
• Log P: -2.295743
• Molar Refractivity: 88.475 cm^3
• Polarizability: 34.06892 Å^3
• Polar Surface Area: 107.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds