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

• ChemBase ID: 865934
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc(O)ccc1)N1CCC2CC1)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1)O
• InChI: InChI=1S/C23H28N2O2/c1-27-20-7-2-4-16(12-20)14-25-15-21(18-5-3-6-19(26)13-18)23-22(25)17-8-10-24(23)11-9-17/h2-7,12-13,17,21-23,26H,8-11,14-15H2,1H3/t21-,22+,23+/m0/s1
• InChIKey: IHVXNRJGBNSLLB-YTFSRNRJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.290178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.26983172
• LogD (pH = 7.4): 0.9616149
• Log P: 2.8492265
• Molar Refractivity: 108.0931 cm^3
• Polarizability: 42.261887 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