1-[(4aR,8aR)-1-{imidazo[1,2-a]pyridine-2-carbonyl}-decahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethan-1-one

• ChemBase ID: 817488
• Molecular Formular: C25H28N4O3
• Molecular Mass: 432.51482
• Monoisotopic Mass: 432.21614078
• SMILES: c1(nc2n(c1)cccc2)C(=O)N1[C@H]2[C@@H](CN(C(=O)Cc3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: COc1ccccc1CC(=O)N1CC[C@@H]2[C@@H](C1)CCCN2C(=O)c1nc2n(c1)cccc2
• InChI: InChI=1S/C25H28N4O3/c1-32-22-9-3-2-7-18(22)15-24(30)28-14-11-21-19(16-28)8-6-13-29(21)25(31)20-17-27-12-5-4-10-23(27)26-20/h2-5,7,9-10,12,17,19,21H,6,8,11,13-16H2,1H3/t19-,21-/m1/s1
• InChIKey: SNYVVKDGCADZOP-TZIWHRDSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aR)-1-{imidazo[1,2-a]pyridine-2-carbonyl}-decahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1-[(4aR,8aR)-1-{imidazo[1,2-a]pyridine-2-carbonyl}-octahydro-1,6-naphthyridin-6-yl]-2-(2-methoxyphenyl)ethanone
• Synonyms: (4aR*,8aR*)-1-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-6-[(2-methoxyphenyl)acetyl]decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8196391
• LogD (pH = 7.4): 1.8240638
• Log P: 1.8241205
• Molar Refractivity: 122.6294 cm^3
• Polarizability: 46.409805 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.56
• LOG S: -4.57
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3