(1R,9S)-5-amino-3-[2-(trifluoromethoxy)phenyl]-6,12-diazatricyclo[7.2.1.02,7]dodeca-2(7),3,5-triene-4-carbonitrile

• ChemBase ID: 544623
• Molecular Formular: C18H15F3N4O
• Molecular Mass: 360.3331096
• Monoisotopic Mass: 360.11979578
• SMILES: c1(c(c(nc2c1[C@@H]1N[C@H](C2)CC1)N)C#N)c1c(OC(F)(F)F)cccc1
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccccc1OC(F)(F)F)[C@H]1CC[C@@H](C2)N1
• InChI: InChI=1S/C18H15F3N4O/c19-18(20,21)26-14-4-2-1-3-10(14)15-11(8-22)17(23)25-13-7-9-5-6-12(24-9)16(13)15/h1-4,9,12,24H,5-7H2,(H2,23,25)/t9-,12+/m0/s1
• InChIKey: SQPPVMGMZLRMAE-JOYOIKCWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,9S)-5-amino-3-[2-(trifluoromethoxy)phenyl]-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2(7),3,5-triene-4-carbonitrile
• IUPAC Traditional name: (1R,9S)-5-amino-3-[2-(trifluoromethoxy)phenyl]-6,12-diazatricyclo[7.2.1.0^2,^7]dodeca-2(7),3,5-triene-4-carbonitrile
• Synonyms: (5R*,8S*)-2-amino-4-[2-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-5,8-epiminocyclohepta[b]pyridine-3-carbonitrile

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.427015
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.38339847
• LogD (pH = 7.4): 0.977147
• Log P: 3.6089303
• Molar Refractivity: 85.7043 cm^3
• Polarizability: 34.24772 Å^3
• Polar Surface Area: 83.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.14
• LOG S: -3.77
• Polar Surface Area: 83.96 Å^2
• Rotatable Bonds: 3