(4aS,8aR)-1-(3-methoxypropyl)-6-(2-methylfuran-3-carbonyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 832851
• Molecular Formular: C18H26N2O4
• Molecular Mass: 334.41004
• Monoisotopic Mass: 334.18925732
• SMILES: c1(C(=O)N2C[C@H]3[C@H](N(C(=O)CC3)CCCOC)CC2)c(occ1)C
• Canonical SMILES: COCCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1ccoc1C
• InChI: InChI=1S/C18H26N2O4/c1-13-15(7-11-24-13)18(22)19-9-6-16-14(12-19)4-5-17(21)20(16)8-3-10-23-2/h7,11,14,16H,3-6,8-10,12H2,1-2H3/t14-,16+/m0/s1
• InChIKey: FKMMFEJSRYZPSD-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(3-methoxypropyl)-6-(2-methylfuran-3-carbonyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(3-methoxypropyl)-6-(2-methylfuran-3-carbonyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(3-methoxypropyl)-6-(2-methyl-3-furoyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.14929411
• LogD (pH = 7.4): 0.14929461
• Log P: 0.14929461
• Molar Refractivity: 90.8642 cm^3
• Polarizability: 34.39019 Å^3
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.02
• LOG S: -2.51
• Polar Surface Area: 62.99 Å^2
• Rotatable Bonds: 5