(1S,9R)-11-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

• ChemBase ID: 591234
• Molecular Formular: C22H20F3N5O2
• Molecular Mass: 443.4217096
• Monoisotopic Mass: 443.15690957
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)N1C[C@H]2c3n(c(=O)ccc3)C[C@@H](C1)C2
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)c1nnn(c1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H20F3N5O2/c23-22(24,25)17-5-2-1-4-15(17)12-29-13-18(26-27-29)21(32)28-9-14-8-16(11-28)19-6-3-7-20(31)30(19)10-14/h1-7,13-14,16H,8-12H2
• InChIKey: DVYACQUTOXLSRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9R)-11-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• IUPAC Traditional name: (1S,9R)-11-(1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carbonyl)-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-6-one
• Synonyms: (1S,9S)-11-({1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazol-4-yl}carbonyl)-7,11-diazatricyclo[7.3.1.0~2,7~]trideca-2,4-dien-6-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.219419
• LogD (pH = 7.4): 2.2194192
• Log P: 2.2194192
• Molar Refractivity: 124.6394 cm^3
• Polarizability: 40.423004 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.41
• LOG S: -4.16
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 3