6-benzyl 4a-ethyl (4aS,8aR)-decahydro-1,6-naphthyridine-4a,6-dicarboxylate

• ChemBase ID: 526383
• Molecular Formular: C19H26N2O4
• Molecular Mass: 346.42074
• Monoisotopic Mass: 346.18925732
• SMILES: [C@]12(CN(C(=O)OCc3ccccc3)CC[C@H]1NCCC2)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C19H26N2O4/c1-2-24-17(22)19-10-6-11-20-16(19)9-12-21(14-19)18(23)25-13-15-7-4-3-5-8-15/h3-5,7-8,16,20H,2,6,9-14H2,1H3/t16-,19+/m1/s1
• InChIKey: BBXUHOFHTPZXJS-APWZRJJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-benzyl 4a-ethyl (4aS,8aR)-decahydro-1,6-naphthyridine-4a,6-dicarboxylate
• IUPAC Traditional name: 6-benzyl 4a-ethyl (4aS,8aR)-octahydro-1,6-naphthyridine-4a,6-dicarboxylate
• Synonyms: 6-benzyl 4a-ethyl (4aS*,8aR*)-hexahydro-1,6-naphthyridine-4a,6(2H,5H)-dicarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0991975
• LogD (pH = 7.4): 0.13383417
• Log P: 2.0416918
• Molar Refractivity: 93.5155 cm^3
• Polarizability: 37.011333 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.02
• LOG S: -3.3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 6