ethyl (4aS,8aR)-6-(2,3-dihydro-1-benzofuran-5-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase ID: 463785
• Molecular Formular: C20H26N2O4
• Molecular Mass: 358.43144
• Monoisotopic Mass: 358.18925732
• SMILES: [C@]12(CN(C(=O)c3cc4c(OCC4)cc3)CC[C@H]1NCCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)c1ccc2c(c1)CCO2
• InChI: InChI=1S/C20H26N2O4/c1-2-25-19(24)20-8-3-9-21-17(20)6-10-22(13-20)18(23)15-4-5-16-14(12-15)7-11-26-16/h4-5,12,17,21H,2-3,6-11,13H2,1H3/t17-,20+/m1/s1
• InChIKey: BJNXUOCHQPRXHN-XLIONFOSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (4aS,8aR)-6-(2,3-dihydro-1-benzofuran-5-carbonyl)-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC Traditional name: ethyl (4aS,8aR)-6-(2,3-dihydro-1-benzofuran-5-carbonyl)-octahydro-1,6-naphthyridine-4a-carboxylate
• Synonyms: ethyl (4aS*,8aR*)-6-(2,3-dihydro-1-benzofuran-5-ylcarbonyl)octahydro-1,6-naphthyridine-4a(2H)-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7065921
• LogD (pH = 7.4): -0.47363734
• Log P: 1.4343193
• Molar Refractivity: 97.7226 cm^3
• Polarizability: 37.823105 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.32
• LOG S: -3.79
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 4