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

• ChemBase ID: 615920
• Molecular Formular: C24H28N2O2
• Molecular Mass: 376.49132
• Monoisotopic Mass: 376.21507815
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)Cc1ccccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C24H28N2O2/c1-28-20-9-7-18(8-10-20)21-16-26(22(27)15-17-5-3-2-4-6-17)23-19-11-13-25(14-12-19)24(21)23/h2-10,19,21,23-24H,11-16H2,1H3/t21-,23+,24+/m0/s1
• InChIKey: FLZUELHFVLYOCI-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-phenylethan-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-phenylethanone
• Synonyms: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-(phenylacetyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.30666903
• LogD (pH = 7.4): 2.0780296
• Log P: 3.0307107
• Molar Refractivity: 110.4927 cm^3
• Polarizability: 43.255173 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.87
• LOG S: -5.25
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4