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

• ChemBase ID: 221624
• Molecular Formular: C19H31N5O3
• Molecular Mass: 377.48114
• Monoisotopic Mass: 377.24268988
• SMILES: C12(N(C(=O)N[C@H](C(=O)OC)[C@@H](CC)C)CCc3c1[nH]cn3)CCN(CC2)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)OC)NC(=O)N1CCc2c(C31CCN(CC3)C)[nH]cn2)C
• InChI: InChI=1S/C19H31N5O3/c1-5-13(2)15(17(25)27-4)22-18(26)24-9-6-14-16(21-12-20-14)19(24)7-10-23(3)11-8-19/h12-13,15H,5-11H2,1-4H3,(H,20,21)(H,22,26)/t13-,15+/m1/s1
• InChIKey: HLJJWFFNXRCPQQ-HIFRSBDPSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164277534
• PubChem CID: 29147839

CALCULATED PROPERTIES

• Acid pKa: 12.144687
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.513039
• LogD (pH = 7.4): -0.44164115
• Log P: 0.37819082
• Molar Refractivity: 102.2943 cm^3
• Polarizability: 39.813725 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds