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

• ChemBase ID: 687977
• Molecular Formular: C24H29N3O2
• Molecular Mass: 391.50596
• Monoisotopic Mass: 391.22597718
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)C(=O)NCc1ccccc1
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)NCc1ccccc1
• InChI: InChI=1S/C24H29N3O2/c1-29-20-9-7-18(8-10-20)21-16-27(22-19-11-13-26(14-12-19)23(21)22)24(28)25-15-17-5-3-2-4-6-17/h2-10,19,21-23H,11-16H2,1H3,(H,25,28)/t21-,22+,23+/m0/s1
• InChIKey: YBQNYNOZBYPMKL-YTFSRNRJSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.038032
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12942362
• LogD (pH = 7.4): 1.9028571
• Log P: 2.8109746
• Molar Refractivity: 113.9568 cm^3
• Polarizability: 44.38247 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.68
• LOG S: -5.2
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4