(2R,3R,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(pyridine-4-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 554492
• Molecular Formular: C22H23N3O3
• Molecular Mass: 377.43632
• Monoisotopic Mass: 377.17394161
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)C(=O)c1ccncc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)c1ccncc1
• InChI: InChI=1S/C22H23N3O3/c26-22(15-3-7-23-8-4-15)25-12-17(16-1-2-18-19(11-16)28-13-27-18)21-20(25)14-5-9-24(21)10-6-14/h1-4,7-8,11,14,17,20-21H,5-6,9-10,12-13H2/t17-,20+,21+/m0/s1
• InChIKey: DJKFOQBGZQMJBA-IOMROCGXSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 2
• H Acceptors: 5
• H Donor: 0
• Log P: 1.57
• LOG S: -3.29

JChem

• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5696615
• LogD (pH = 7.4): 1.1376913
• Log P: 1.6137776
• Molar Refractivity: 103.5881 cm^3
• Polarizability: 40.238953 Å^3
• Polar Surface Area: 54.9 Å^2