ethyl (4aS,8aR)-6-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylate

• ChemBase ID: 836320
• Molecular Formular: C18H26N2O5
• Molecular Mass: 350.40944
• Monoisotopic Mass: 350.18417194
• SMILES: [C@@]12(C(=O)OCC)CN(Cc3cc(=O)c(co3)OC)CC[C@H]1NCCC2
• Canonical SMILES: CCOC(=O)[C@@]12CCCN[C@@H]2CCN(C1)Cc1occ(c(=O)c1)OC
• InChI: InChI=1S/C18H26N2O5/c1-3-24-17(22)18-6-4-7-19-16(18)5-8-20(12-18)10-13-9-14(21)15(23-2)11-25-13/h9,11,16,19H,3-8,10,12H2,1-2H3/t16-,18+/m1/s1
• InChIKey: JNPWWAMTBNBVJG-AEFFLSMTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (4aS,8aR)-6-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]-decahydro-1,6-naphthyridine-4a-carboxylate
• IUPAC Traditional name: ethyl (4aS,8aR)-6-[(5-methoxy-4-oxopyran-2-yl)methyl]-octahydro-1,6-naphthyridine-4a-carboxylate
• Synonyms: ethyl (4aS*,8aR*)-6-[(5-methoxy-4-oxo-4H-pyran-2-yl)methyl]octahydro-1,6-naphthyridine-4a(2H)-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8220856
• LogD (pH = 7.4): -1.4080426
• Log P: 0.6019556
• Molar Refractivity: 94.7637 cm^3
• Polarizability: 36.523632 Å^3
• Polar Surface Area: 77.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 1.63
• LOG S: -2.14
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 6