(4aS,8aR)-6-[3-(3-fluorophenyl)propanoyl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 326249
• Molecular Formular: C20H27FN2O2
• Molecular Mass: 346.4389832
• Monoisotopic Mass: 346.20565633
• SMILES: N1([C@H]2[C@H](CN(C(=O)CCc3cc(F)ccc3)CC2)CCC1=O)CCC
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)C(=O)CCc1cccc(c1)F
• InChI: InChI=1S/C20H27FN2O2/c1-2-11-23-18-10-12-22(14-16(18)7-9-20(23)25)19(24)8-6-15-4-3-5-17(21)13-15/h3-5,13,16,18H,2,6-12,14H2,1H3/t16-,18+/m0/s1
• InChIKey: UIKKXBQYIKMHBK-FUHWJXTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-[3-(3-fluorophenyl)propanoyl]-1-propyl-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-[3-(3-fluorophenyl)propanoyl]-1-propyl-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-[3-(3-fluorophenyl)propanoyl]-1-propyloctahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2432692
• LogD (pH = 7.4): 2.24327
• Log P: 2.24327
• Molar Refractivity: 95.4336 cm^3
• Polarizability: 36.73593 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.16
• LOG S: -4.42
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 5