(4aS,8aR)-1-(2-aminoethyl)-6-(5-fluoro-2-methoxybenzoyl)-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 497689
• Molecular Formular: C18H24FN3O3
• Molecular Mass: 349.3998632
• Monoisotopic Mass: 349.18016986
• SMILES: C(=O)(c1c(ccc(c1)F)OC)N1C[C@H]2[C@H](N(C(=O)CC2)CCN)CC1
• Canonical SMILES: NCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)c1cc(F)ccc1OC
• InChI: InChI=1S/C18H24FN3O3/c1-25-16-4-3-13(19)10-14(16)18(24)21-8-6-15-12(11-21)2-5-17(23)22(15)9-7-20/h3-4,10,12,15H,2,5-9,11,20H2,1H3/t12-,15+/m0/s1
• InChIKey: FZAKYECHBYUAQT-SWLSCSKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-1-(2-aminoethyl)-6-(5-fluoro-2-methoxybenzoyl)-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-1-(2-aminoethyl)-6-(5-fluoro-2-methoxybenzoyl)-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-1-(2-aminoethyl)-6-(5-fluoro-2-methoxybenzoyl)octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.9556465
• LogD (pH = 7.4): -1.7557125
• Log P: -0.015449593
• Molar Refractivity: 91.9216 cm^3
• Polarizability: 35.096848 Å^3
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.56
• LOG S: -2.23
• Polar Surface Area: 75.87 Å^2
• Rotatable Bonds: 4