(2R,3R,6R)-5-(4-ethenylbenzoyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 605805
• Molecular Formular: C25H28N2O2
• Molecular Mass: 388.50202
• Monoisotopic Mass: 388.21507815
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)c1ccc(C=C)cc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)c1ccc(cc1)C=C
• InChI: InChI=1S/C25H28N2O2/c1-3-17-4-6-20(7-5-17)25(28)27-16-22(18-8-10-21(29-2)11-9-18)24-23(27)19-12-14-26(24)15-13-19/h3-11,19,22-24H,1,12-16H2,2H3/t22-,23+,24+/m0/s1
• InChIKey: CNCJACMPXJOOGY-RBZQAINGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-5-(4-ethenylbenzoyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3R,6R)-5-(4-ethenylbenzoyl)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-1-(4-vinylbenzoyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1975214
• LogD (pH = 7.4): 2.9708393
• Log P: 3.7872474
• Molar Refractivity: 116.1276 cm^3
• Polarizability: 44.714252 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: 3.36
• LOG S: -4.9
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4