(2R,3R,6R)-3-(4-methoxyphenyl)-5-(3-methylbut-2-en-1-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 761154
• Molecular Formular: C21H30N2O
• Molecular Mass: 326.4757
• Monoisotopic Mass: 326.23581359
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)OC)N1CCC2CC1)CC=C(C)C
• Canonical SMILES: COc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)CC=C(C)C
• InChI: InChI=1S/C21H30N2O/c1-15(2)8-11-23-14-19(16-4-6-18(24-3)7-5-16)21-20(23)17-9-12-22(21)13-10-17/h4-8,17,19-21H,9-14H2,1-3H3/t19-,20+,21+/m0/s1
• InChIKey: VOKKFKBUJHMIQZ-PWRODBHTSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.47531685
• LogD (pH = 7.4): 0.828728
• Log P: 3.3307228
• Molar Refractivity: 100.6178 cm^3
• Polarizability: 39.210587 Å^3
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.75
• LOG S: -3.77
• Polar Surface Area: 15.71 Å^2
• Rotatable Bonds: 4