6-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 565439
• Molecular Formular: C28H29N3O3
• Molecular Mass: 455.54816
• Monoisotopic Mass: 455.2208918
• SMILES: c1(c(=O)n(c2c(c1)CN(C(=O)[C@H]1[C@H]3C=C[C@@H](C1)C3)CC2)C)c1c2c(nc(cc2)C)c(cc1)OC
• Canonical SMILES: COc1ccc(c2c1nc(C)cc2)c1cc2CN(CCc2n(c1=O)C)C(=O)[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C28H29N3O3/c1-16-4-7-21-20(8-9-25(34-3)26(21)29-16)23-14-19-15-31(11-10-24(19)30(2)27(23)32)28(33)22-13-17-5-6-18(22)12-17/h4-9,14,17-18,22H,10-13,15H2,1-3H3/t17-,18+,22-/m1/s1
• InChIKey: URNWJUOHXQSKGX-KGVIQGDOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 6-[(1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]-3-(8-methoxy-2-methylquinolin-5-yl)-1-methyl-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 6-[(1R*,2R*,4R*)-bicyclo[2.2.1]hept-5-en-2-ylcarbonyl]-3-(8-methoxy-2-methyl-5-quinolinyl)-1-methyl-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0887806
• LogD (pH = 7.4): 2.0892284
• Log P: 2.089234
• Molar Refractivity: 133.4045 cm^3
• Polarizability: 51.38718 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.52
• LOG S: -5.52
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 2