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

• ChemBase ID: 564182
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: N1(C(=O)Nc2ccc(cc2)C)[C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Nc1ccc(cc1)C
• InChI: InChI=1S/C24H29N3O2/c1-16-3-7-19(8-4-16)25-24(28)27-15-21(17-5-9-20(29-2)10-6-17)23-22(27)18-11-13-26(23)14-12-18/h3-10,18,21-23H,11-15H2,1-2H3,(H,25,28)/t21-,22+,23+/m0/s1
• InChIKey: SDCJJWKHAOVFKK-YTFSRNRJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,6R)-3-(4-methoxyphenyl)-N-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• IUPAC Traditional name: (2R,3R,6R)-3-(4-methoxyphenyl)-N-(4-methylphenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• Synonyms: (3R*,3aR*,7aR*)-3-(4-methoxyphenyl)-N-(4-methylphenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.754305
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.93640375
• LogD (pH = 7.4): 2.7098517
• Log P: 3.6174912
• Molar Refractivity: 115.9438 cm^3
• Polarizability: 44.29413 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.8
• LOG S: -5.3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3