(1R,3s,6r,8S)-4-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]-4-azatricyclo[4.3.1.13,8]undecane

• ChemBase ID: 394836
• Molecular Formular: C19H21FN4
• Molecular Mass: 324.3952432
• Monoisotopic Mass: 324.17502491
• SMILES: N1(c2nc(c3cc(F)ccc3)cnn2)[C@H]2C[C@@H]3C[C@@H](C1)C[C@H](C2)C3
• Canonical SMILES: Fc1cccc(c1)c1cnnc(n1)N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3
• InChI: InChI=1S/C19H21FN4/c20-16-3-1-2-15(9-16)18-10-21-23-19(22-18)24-11-14-5-12-4-13(6-14)8-17(24)7-12/h1-3,9-10,12-14,17H,4-8,11H2/t12-,13+,14+,17-
• InChIKey: FGEDSXUEKIMOOM-BNFBLXTJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,3s,6r,8S)-4-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• IUPAC Traditional name: (1R,3s,6r,8S)-4-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]-4-azatricyclo[4.3.1.1^3,^8]undecane
• Synonyms: (1R*,3s,6r,8S*)-4-[5-(3-fluorophenyl)-1,2,4-triazin-3-yl]-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8335233
• LogD (pH = 7.4): 3.8335948
• Log P: 3.8335958
• Molar Refractivity: 92.99 cm^3
• Polarizability: 35.62699 Å^3
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.44
• LOG S: -5.36
• Polar Surface Area: 41.91 Å^2
• Rotatable Bonds: 2