2-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-ol

• ChemBase ID: 493663
• Molecular Formular: C17H22F2N2O
• Molecular Mass: 308.3661864
• Monoisotopic Mass: 308.17001977
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)CCO)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: OCCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C17H22F2N2O/c18-14-3-1-2-12(15(14)19)13-10-21(8-9-22)16-11-4-6-20(7-5-11)17(13)16/h1-3,11,13,16-17,22H,4-10H2/t13-,16+,17+/m0/s1
• InChIKey: PFNMQGKZKUQBNU-IAOVAPTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-ol
• IUPAC Traditional name: 2-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanol
• Synonyms: 2-[(3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.592549
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2485061
• LogD (pH = 7.4): 0.51662683
• Log P: 1.7224498
• Molar Refractivity: 81.7615 cm^3
• Polarizability: 31.338667 Å^3
• Polar Surface Area: 26.71 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: 1.92
• LOG S: -2.08
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3