(4aS,8aR)-6-(2-{imidazo[1,2-a]pyridin-3-yl}acetyl)-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 746082
• Molecular Formular: C20H26N4O2
• Molecular Mass: 354.44604
• Monoisotopic Mass: 354.20557609
• SMILES: n12c(CC(=O)N3C[C@H]4[C@H](N(C(=O)CC4)CCC)CC3)cnc1cccc2
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)Cc1cnc2n1cccc2
• InChI: InChI=1S/C20H26N4O2/c1-2-9-24-17-8-11-22(14-15(17)6-7-19(24)25)20(26)12-16-13-21-18-5-3-4-10-23(16)18/h3-5,10,13,15,17H,2,6-9,11-12,14H2,1H3/t15-,17+/m0/s1
• InChIKey: JVZJTYDKQQHJIO-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(2-{imidazo[1,2-a]pyridin-3-yl}acetyl)-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(2-{imidazo[1,2-a]pyridin-3-yl}acetyl)-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(imidazo[1,2-a]pyridin-3-ylacetyl)-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.31476226
• LogD (pH = 7.4): 0.33221292
• Log P: 0.362304
• Molar Refractivity: 100.3721 cm^3
• Polarizability: 38.189438 Å^3
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.73
• LOG S: -3.26
• Polar Surface Area: 57.92 Å^2
• Rotatable Bonds: 4