N-[(2R,3R)-2-ethoxy-1'-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2,3-dihydrospiro[indene-1,4'-piperidine]-3-yl]furan-2-carboxamide

• ChemBase ID: 315883
• Molecular Formular: C29H30N4O4
• Molecular Mass: 498.5729
• Monoisotopic Mass: 498.22670546
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CCC2(c3c([C@@H](NC(=O)c4occc4)[C@@H]2OCC)cccc3)CC1
• Canonical SMILES: CCO[C@H]1[C@H](NC(=O)c2ccco2)c2c(C31CCN(CC3)C(=O)c1nc3n(c1)c(C)ccc3)cccc2
• InChI: InChI=1S/C29H30N4O4/c1-3-36-26-25(31-27(34)23-11-7-17-37-23)20-9-4-5-10-21(20)29(26)13-15-32(16-14-29)28(35)22-18-33-19(2)8-6-12-24(33)30-22/h4-12,17-18,25-26H,3,13-16H2,1-2H3,(H,31,34)/t25-,26+/m1/s1
• InChIKey: GNQBCQGMYJMNOP-FTJBHMTQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.079724
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7354057
• LogD (pH = 7.4): 2.7403271
• Log P: 2.7403984
• Molar Refractivity: 140.4711 cm^3
• Polarizability: 52.603146 Å^3
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.77
• LOG S: -7.25
• Polar Surface Area: 89.08 Å^2
• Rotatable Bonds: 3