1-[(4aR,8aS)-1-{imidazo[1,2-a]pyridine-2-carbonyl}-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one

• ChemBase ID: 609474
• 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)CCOc3ccccc3)CC2)CCC1
• Canonical SMILES: O=C(N1CC[C@H]2[C@@H](C1)CCCN2C(=O)c1nc2n(c1)cccc2)CCOc1ccccc1
• InChI: InChI=1S/C25H28N4O3/c30-24(12-16-32-20-8-2-1-3-9-20)28-15-11-22-19(17-28)7-6-14-29(22)25(31)21-18-27-13-5-4-10-23(27)26-21/h1-5,8-10,13,18-19,22H,6-7,11-12,14-17H2/t19-,22+/m1/s1
• InChIKey: VRDKZLCBNKEHNG-KNQAVFIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4aR,8aS)-1-{imidazo[1,2-a]pyridine-2-carbonyl}-decahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• IUPAC Traditional name: 1-[(4aR,8aS)-1-{imidazo[1,2-a]pyridine-2-carbonyl}-octahydro-1,6-naphthyridin-6-yl]-3-phenoxypropan-1-one
• Synonyms: (4aR*,8aS*)-1-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-6-(3-phenoxypropanoyl)decahydro-1,6-naphthyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8968868
• LogD (pH = 7.4): 1.9013115
• Log P: 1.9013683
• Molar Refractivity: 122.1058 cm^3
• Polarizability: 46.41339 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.35
• LOG S: -4.63
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5