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

• ChemBase ID: 556830
• Molecular Formular: C21H24FN3O
• Molecular Mass: 353.4331632
• Monoisotopic Mass: 353.19034062
• SMILES: N1(C(=O)c2n(ccc2)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1cccn1C
• InChI: InChI=1S/C21H24FN3O/c1-23-10-2-3-18(23)21(26)25-13-17(14-4-6-16(22)7-5-14)20-19(25)15-8-11-24(20)12-9-15/h2-7,10,15,17,19-20H,8-9,11-13H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: GFIQCEPZLLBBPT-DFQSSKMNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.09784649
• LogD (pH = 7.4): 1.8630593
• Log P: 2.5744798
• Molar Refractivity: 99.7275 cm^3
• Polarizability: 37.79621 Å^3
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.64
• LOG S: -3.18
• Polar Surface Area: 28.48 Å^2
• Rotatable Bonds: 2