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

• ChemBase ID: 819000
• Molecular Formular: C21H25FN4O
• Molecular Mass: 368.4478032
• Monoisotopic Mass: 368.20123966
• SMILES: c1(C(=O)N2[C@H]3[C@@H]([C@@H](C2)c2ccc(cc2)F)N2CCC3CC2)n(nc(c1)C)C
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cc(nn1C)C
• InChI: InChI=1S/C21H25FN4O/c1-13-11-18(24(2)23-13)21(27)26-12-17(14-3-5-16(22)6-4-14)20-19(26)15-7-9-25(20)10-8-15/h3-6,11,15,17,19-20H,7-10,12H2,1-2H3/t17-,19+,20+/m0/s1
• InChIKey: NFBOICXRNVDIDH-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.5627394
• LogD (pH = 7.4): 1.1911931
• Log P: 1.8301499
• Molar Refractivity: 113.5669 cm^3
• Polarizability: 38.67557 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: 1.23
• LOG S: -2.94
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 2