(2R,3R,6R)-3-(4-fluorophenyl)-5-(trimethyl-1H-pyrazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 689253
• Molecular Formular: C22H27FN4O
• Molecular Mass: 382.4743832
• Monoisotopic Mass: 382.21688972
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@@H](C2)c2ccc(cc2)F)N2CCC3CC2)c(nn(c1C)C)C
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1c(C)nn(c1C)C
• InChI: InChI=1S/C22H27FN4O/c1-13-19(14(2)25(3)24-13)22(28)27-12-18(15-4-6-17(23)7-5-15)21-20(27)16-8-10-26(21)11-9-16/h4-7,16,18,20-21H,8-12H2,1-3H3/t18-,20+,21+/m0/s1
• InChIKey: YMUJIODNVOVQPA-CEWLAPEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(4-fluorophenyl)-5-(trimethyl-1H-pyrazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-3-(4-fluorophenyl)-5-(trimethylpyrazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.28329715
• LogD (pH = 7.4): 1.4708025
• Log P: 2.1097102
• Molar Refractivity: 118.8391 cm^3
• Polarizability: 40.434124 Å^3
• Polar Surface Area: 41.37 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: 2.31
• LOG S: -3.96
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2