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

• ChemBase ID: 754054
• Molecular Formular: C20H23FN4O
• Molecular Mass: 354.4212232
• Monoisotopic Mass: 354.1855896
• SMILES: N1(C(=O)c2nc(c[nH]2)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)c1[nH]cc(n1)C
• InChI: InChI=1S/C20H23FN4O/c1-12-10-22-19(23-12)20(26)25-11-16(13-2-4-15(21)5-3-13)18-17(25)14-6-8-24(18)9-7-14/h2-5,10,14,16-18H,6-9,11H2,1H3,(H,22,23)/t16-,17+,18+/m0/s1
• InChIKey: BJQCQAOHGJQZBT-RCCFBDPRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.233731
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6300481
• LogD (pH = 7.4): 1.1210314
• Log P: 1.7413636
• Molar Refractivity: 97.218 cm^3
• Polarizability: 36.93171 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.12
• LOG S: -3.6
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 2