2-(4-fluorophenyl)-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase ID: 420576
• Molecular Formular: C23H25FN2O2
• Molecular Mass: 380.4552032
• Monoisotopic Mass: 380.19000627
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)C(=O)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C23H25FN2O2/c24-18-6-4-15(5-7-18)12-21(28)26-14-20(17-2-1-3-19(27)13-17)23-22(26)16-8-10-25(23)11-9-16/h1-7,13,16,20,22-23,27H,8-12,14H2/t20-,22+,23+/m0/s1
• InChIKey: DRXJJLUXFWJTOO-MDNUFGMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC Traditional name: 2-(4-fluorophenyl)-1-[(2R,3R,6R)-3-(3-hydroxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• Synonyms: 3-{(3R*,3aR*,7aR*)-1-[(4-fluorophenyl)acetyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridin-3-yl}phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.46594
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.48218915
• LogD (pH = 7.4): 2.2495265
• Log P: 2.844852
• Molar Refractivity: 106.2268 cm^3
• Polarizability: 40.98081 Å^3
• Polar Surface Area: 43.78 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: 3.27
• LOG S: -4.19
• Polar Surface Area: 43.78 Å^2
• Rotatable Bonds: 3