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

• ChemBase ID: 712155
• Molecular Formular: C22H32N2O2
• Molecular Mass: 356.50168
• Monoisotopic Mass: 356.24637827
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)CC(C)(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CC(C)(C)C
• InChI: InChI=1S/C22H32N2O2/c1-22(2,3)13-19(25)24-14-18(15-5-7-17(26-4)8-6-15)21-20(24)16-9-11-23(21)12-10-16/h5-8,16,18,20-21H,9-14H2,1-4H3/t18-,20+,21+/m0/s1
• InChIKey: LKSGLBHVHATNCH-CEWLAPEOSA-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]-3,3-dimethylbutan-1-one
• IUPAC Traditional name: 1-[(2R,3R,6R)-3-(4-methoxyphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3,3-dimethylbutan-1-one
• Synonyms: (3R*,3aR*,7aR*)-1-(3,3-dimethylbutanoyl)-3-(4-methoxyphenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.22104745
• LogD (pH = 7.4): 1.9933839
• Log P: 2.9285417
• Molar Refractivity: 104.0224 cm^3
• Polarizability: 41.020283 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: 3.92
• LOG S: -5.15
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4