(4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-[3-(1H-imidazol-1-yl)propyl]-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 501657
• Molecular Formular: C18H23FN6O
• Molecular Mass: 358.4132232
• Monoisotopic Mass: 358.19173761
• SMILES: N1([C@H]2[C@H](CN(c3ncc(cn3)F)CC2)CCC1=O)CCCn1cncc1
• Canonical SMILES: Fc1cnc(nc1)N1CC[C@@H]2[C@H](C1)CCC(=O)N2CCCn1cncc1
• InChI: InChI=1S/C18H23FN6O/c19-15-10-21-18(22-11-15)24-8-4-16-14(12-24)2-3-17(26)25(16)7-1-6-23-9-5-20-13-23/h5,9-11,13-14,16H,1-4,6-8,12H2/t14-,16+/m0/s1
• InChIKey: STHPTLDQJVAJEH-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-[3-(1H-imidazol-1-yl)propyl]-decahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: (4aS,8aR)-6-(5-fluoropyrimidin-2-yl)-1-[3-(imidazol-1-yl)propyl]-hexahydro-3H-1,6-naphthyridin-2-one
• Synonyms: (4aS*,8aR*)-6-(5-fluoropyrimidin-2-yl)-1-[3-(1H-imidazol-1-yl)propyl]octahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.061436895
• LogD (pH = 7.4): 0.40275377
• Log P: 0.47141925
• Molar Refractivity: 96.4816 cm^3
• Polarizability: 35.825535 Å^3
• Polar Surface Area: 67.15 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: 1.75
• LOG S: -3.31
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 5