(1S,9S)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 777187
• Molecular Formular: C18H19F3N4O
• Molecular Mass: 364.3648696
• Monoisotopic Mass: 364.15109591
• SMILES: n12c([C@@H]3CN(c4nc(ccn4)CCC(F)(F)F)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: O=c1cccc2n1C[C@@H]1CN(C[C@@H]2C1)c1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C18H19F3N4O/c19-18(20,21)6-4-14-5-7-22-17(23-14)24-9-12-8-13(11-24)15-2-1-3-16(26)25(15)10-12/h1-3,5,7,12-13H,4,6,8-11H2/t12-,13-/m0/s1
• InChIKey: KFKSYAZPQFZFKW-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9S)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9S)-11-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• Synonyms: (1S,5S)-3-[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]-1,2,3,4,5,6-hexahydro-8H-1,5-methanopyrido[1,2-a][1,5]diazocin-8-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.206195
• LogD (pH = 7.4): 2.2160985
• Log P: 2.2162263
• Molar Refractivity: 93.9345 cm^3
• Polarizability: 33.228638 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.31
• LOG S: -3.83
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 3