(2R,3R,6R)-3-(4-fluorophenyl)-N-(furan-2-ylmethyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

• ChemBase ID: 663610
• Molecular Formular: C21H24FN3O2
• Molecular Mass: 369.4325632
• Monoisotopic Mass: 369.18525524
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)NCc1occc1
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)NCc1ccco1
• InChI: InChI=1S/C21H24FN3O2/c22-16-5-3-14(4-6-16)18-13-25(21(26)23-12-17-2-1-11-27-17)19-15-7-9-24(10-8-15)20(18)19/h1-6,11,15,18-20H,7-10,12-13H2,(H,23,26)/t18-,19+,20+/m0/s1
• InChIKey: BMDAIUSUQFERMJ-XUVXKRRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(4-fluorophenyl)-N-(furan-2-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• IUPAC Traditional name: (2R,3R,6R)-3-(4-fluorophenyl)-N-(furan-2-ylmethyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• Synonyms: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-N-(2-furylmethyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.093394
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4027362
• LogD (pH = 7.4): 1.3699806
• Log P: 2.1715944
• Molar Refractivity: 100.1009 cm^3
• Polarizability: 38.400646 Å^3
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.98
• LOG S: -4.44
• Polar Surface Area: 48.72 Å^2
• Rotatable Bonds: 3