(4aS,8aR)-6-[5-fluoro-4-(methylamino)pyrimidin-2-yl]-1-propyl-decahydro-1,6-naphthyridin-2-one

• ChemBase ID: 785720
• Molecular Formular: C16H24FN5O
• Molecular Mass: 321.3930632
• Monoisotopic Mass: 321.19648863
• SMILES: n1c(N2C[C@H]3[C@H](N(C(=O)CC3)CCC)CC2)ncc(c1NC)F
• Canonical SMILES: CCCN1C(=O)CC[C@@H]2[C@H]1CCN(C2)c1ncc(c(n1)NC)F
• InChI: InChI=1S/C16H24FN5O/c1-3-7-22-13-6-8-21(10-11(13)4-5-14(22)23)16-19-9-12(17)15(18-2)20-16/h9,11,13H,3-8,10H2,1-2H3,(H,18,19,20)/t11-,13+/m0/s1
• InChIKey: BLNDUUCHOCZRRK-WCQYABFASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.695208
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.2907838
• LogD (pH = 7.4): 1.4486264
• Log P: 1.4510986
• Molar Refractivity: 89.4556 cm^3
• Polarizability: 32.38912 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.5
• LOG S: -4.53
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 4