(2R,3R)-3-amino-1'-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol

• ChemBase ID: 399502
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CCC2(c3c([C@H]([C@@H]2O)N)cccc3)CC1
• Canonical SMILES: O[C@H]1[C@H](N)c2c(C31CCN(CC3)C(=O)c1cn3c(n1)cccc3C)cccc2
• InChI: InChI=1S/C22H24N4O2/c1-14-5-4-8-18-24-17(13-26(14)18)21(28)25-11-9-22(10-12-25)16-7-3-2-6-15(16)19(23)20(22)27/h2-8,13,19-20,27H,9-12,23H2,1H3/t19-,20+/m1/s1
• InChIKey: FMNLZDLNYKAQFA-UXHICEINSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-3-amino-1'-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• IUPAC Traditional name: (2R,3R)-3-amino-1'-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-2-ol
• Synonyms: (2R*,3R*)-3-amino-1'-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-2,3-dihydrospiro[indene-1,4'-piperidin]-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9285965
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9293207
• LogD (pH = 7.4): -0.6927246
• Log P: 1.0071963
• Molar Refractivity: 108.4661 cm^3
• Polarizability: 41.057537 Å^3
• Polar Surface Area: 83.86 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.1
• LOG S: -2.88
• Polar Surface Area: 83.86 Å^2
• Rotatable Bonds: 1