1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-2-phenoxyethan-1-one

• ChemBase ID: 446938
• Molecular Formular: C24H28N2O3
• Molecular Mass: 392.49072
• Monoisotopic Mass: 392.20999277
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)COc1ccccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)COc1ccccc1
• InChI: InChI=1S/C24H28N2O3/c1-28-19-9-7-17(8-10-19)21-15-26(22(27)16-29-20-5-3-2-4-6-20)23-18-11-13-25(14-12-18)24(21)23/h2-10,18,21,23-24H,11-16H2,1H3/t21-,23+,24+/m0/s1
• InChIKey: MSOCZCRWZJYWNV-QPTUXGOLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-phenoxyethan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-phenoxyethanone
• Synonyms: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-(phenoxyacetyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.532038
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.108129635
• LogD (pH = 7.4): 1.881886
• Log P: 2.7132745
• Molar Refractivity: 111.7329 cm^3
• Polarizability: 43.922142 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.51
• LOG S: -5.06
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 5