(1R,2S,9R)-11-(3-fluoropyridin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

• ChemBase ID: 763411
• Molecular Formular: C16H20FN3O
• Molecular Mass: 289.3479032
• Monoisotopic Mass: 289.1590405
• SMILES: N12[C@H]([C@H]3CN(c4c(F)cncc4)C[C@H](C2)C3)CCCC1=O
• Canonical SMILES: O=C1CCC[C@@H]2N1C[C@@H]1C[C@@H]2CN(C1)c1ccncc1F
• InChI: InChI=1S/C16H20FN3O/c17-13-7-18-5-4-15(13)19-8-11-6-12(10-19)14-2-1-3-16(21)20(14)9-11/h4-5,7,11-12,14H,1-3,6,8-10H2/t11?,12?,14-/m0/s1
• InChIKey: IBEVESIRINLHQI-YIZWMMSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,9R)-11-(3-fluoropyridin-4-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• IUPAC Traditional name: (1R,2S,9R)-11-(3-fluoropyridin-4-yl)-7,11-diazatricyclo[7.3.1.0^2,^7]tridecan-6-one
• Synonyms: (1R,5R,11aS)-3-(3-fluoropyridin-4-yl)decahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.3047604
• LogD (pH = 7.4): 0.94746494
• Log P: 0.98194385
• Molar Refractivity: 78.1943 cm^3
• Polarizability: 29.536983 Å^3
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.06
• LOG S: -2.22
• Polar Surface Area: 36.44 Å^2
• Rotatable Bonds: 1