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

• ChemBase ID: 819374
• Molecular Formular: C22H23F2N3O
• Molecular Mass: 383.4343264
• Monoisotopic Mass: 383.18091881
• SMILES: N1(C(=O)Nc2ccccc2)[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)Nc1ccccc1
• InChI: InChI=1S/C22H23F2N3O/c23-18-8-4-7-16(19(18)24)17-13-27(22(28)25-15-5-2-1-3-6-15)20-14-9-11-26(12-10-14)21(17)20/h1-8,14,17,20-21H,9-13H2,(H,25,28)/t17-,20+,21+/m0/s1
• InChIKey: BZWYNCHOEFKEHM-IOMROCGXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.385326
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.924465
• LogD (pH = 7.4): 3.3646948
• Log P: 3.5471451
• Molar Refractivity: 104.8722 cm^3
• Polarizability: 39.339657 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: 3.44
• LOG S: -4.93
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 2