3-[(2R,3R,6R)-5-[(2-fluoro-4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecan-3-yl]phenol

• ChemBase ID: 472645
• Molecular Formular: C23H27FN2O2
• Molecular Mass: 382.4710832
• Monoisotopic Mass: 382.20565633
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C23H27FN2O2/c1-28-19-6-5-17(21(24)12-19)13-26-14-20(16-3-2-4-18(27)11-16)23-22(26)15-7-9-25(23)10-8-15/h2-6,11-12,15,20,22-23,27H,7-10,13-14H2,1H3/t20-,22+,23+/m0/s1
• InChIKey: VKDCCXMVXZHYQU-MDNUFGMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2R,3R,6R)-5-[(2-fluoro-4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• IUPAC Traditional name: 3-[(2R,3R,6R)-5-[(2-fluoro-4-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-3-yl]phenol
• Synonyms: 3-[(3R*,3aR*,7aR*)-1-(2-fluoro-4-methoxybenzyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.089257
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.113964625
• LogD (pH = 7.4): 1.727592
• Log P: 3.1727424
• Molar Refractivity: 108.3095 cm^3
• Polarizability: 41.89268 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -2.93
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4