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

• ChemBase ID: 491444
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)Cc1cc(O)ccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C23H28N2O2/c1-27-20-7-5-17(6-8-20)21-15-25(14-16-3-2-4-19(26)13-16)22-18-9-11-24(12-10-18)23(21)22/h2-8,13,18,21-23,26H,9-12,14-15H2,1H3/t21-,22+,23+/m0/s1
• InChIKey: LWPBCTKPSHTETL-YTFSRNRJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.182457
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32941997
• LogD (pH = 7.4): 1.0008897
• Log P: 2.4819443
• Molar Refractivity: 108.0931 cm^3
• Polarizability: 42.261276 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: 2.85
• LOG S: -2.7
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 4