(2R,3R,6R)-N-cyclopentyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

• ChemBase ID: 463545
• Molecular Formular: C21H27F2N3O
• Molecular Mass: 375.4553864
• Monoisotopic Mass: 375.21221894
• SMILES: N1(C(=O)NC2CCCC2)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)NC1CCCC1
• InChI: InChI=1S/C21H27F2N3O/c22-17-7-3-6-15(18(17)23)16-12-26(21(27)24-14-4-1-2-5-14)19-13-8-10-25(11-9-13)20(16)19/h3,6-7,13-14,16,19-20H,1-2,4-5,8-12H2,(H,24,27)/t16-,19+,20+/m0/s1
• InChIKey: FFZRVMLFVKVCEW-PWIZWCRZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.00683
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2537923
• LogD (pH = 7.4): 2.6990337
• Log P: 2.8842785
• Molar Refractivity: 99.727 cm^3
• Polarizability: 38.26013 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.82
• LOG S: -5.2
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2