(2R,3R,6R)-3-phenyl-5-(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 758777
• Molecular Formular: C22H24N6
• Molecular Mass: 372.46616
• Monoisotopic Mass: 372.2062448
• SMILES: c1(N2[C@H]3[C@@H]([C@@H](C2)c2ccccc2)N2CCC3CC2)n(nnn1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)c1nnnn1c1ccccc1
• InChI: InChI=1S/C22H24N6/c1-3-7-16(8-4-1)19-15-27(20-17-11-13-26(14-12-17)21(19)20)22-23-24-25-28(22)18-9-5-2-6-10-18/h1-10,17,19-21H,11-15H2/t19-,20+,21+/m0/s1
• InChIKey: ITVYGIYFHGBZAR-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.685697
• LogD (pH = 7.4): 2.378053
• Log P: 3.7399423
• Molar Refractivity: 111.9431 cm^3
• Polarizability: 42.22961 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.47
• LOG S: -3.87
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 3