(4aS,8aR)-N-(furan-2-ylmethyl)-1-(4-hydroxybutyl)-2-oxo-decahydro-1,6-naphthyridine-6-carboxamide

• ChemBase ID: 583714
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: N1([C@H]2[C@H](CN(C(=O)NCc3occc3)CC2)CCC1=O)CCCCO
• Canonical SMILES: OCCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)NCc1ccco1
• InChI: InChI=1S/C18H27N3O4/c22-10-2-1-8-21-16-7-9-20(13-14(16)5-6-17(21)23)18(24)19-12-15-4-3-11-25-15/h3-4,11,14,16,22H,1-2,5-10,12-13H2,(H,19,24)/t14-,16+/m0/s1
• InChIKey: TZGVKPIYWFDLET-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-N-(furan-2-ylmethyl)-1-(4-hydroxybutyl)-2-oxo-decahydro-1,6-naphthyridine-6-carboxamide
• IUPAC Traditional name: (4aS,8aR)-N-(furan-2-ylmethyl)-1-(4-hydroxybutyl)-2-oxo-hexahydro-3H-1,6-naphthyridine-6-carboxamide
• Synonyms: (4aS*,8aR*)-N-(2-furylmethyl)-1-(4-hydroxybutyl)-2-oxooctahydro-1,6-naphthyridine-6(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.617763
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.49560076
• LogD (pH = 7.4): -0.49560022
• Log P: -0.4956002
• Molar Refractivity: 93.0009 cm^3
• Polarizability: 35.74955 Å^3
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.4
• LOG S: -2.09
• Polar Surface Area: 86.02 Å^2
• Rotatable Bonds: 6