(2R,3S,6R)-5-(3-methoxybenzoyl)-3-phenyl-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 492282
• Molecular Formular: C23H26N2O2
• Molecular Mass: 362.46474
• Monoisotopic Mass: 362.19942808
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1ccccc1)N1CCC2CC1)C(=O)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccccc1
• InChI: InChI=1S/C23H26N2O2/c1-27-19-9-5-8-18(14-19)23(26)25-15-20(16-6-3-2-4-7-16)22-21(25)17-10-12-24(22)13-11-17/h2-9,14,17,20-22H,10-13,15H2,1H3/t20-,21-,22-/m1/s1
• InChIKey: SFUACLXSVHPFTD-YPAWHYETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-5-(3-methoxybenzoyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-5-(3-methoxybenzoyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-5-(3-methoxybenzoyl)-3-phenyl-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.35935605
• LogD (pH = 7.4): 2.1324425
• Log P: 3.0505455
• Molar Refractivity: 106.4413 cm^3
• Polarizability: 41.191204 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.53
• LOG S: -4.86
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3