(2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(pyridin-2-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 827750
• Molecular Formular: C21H23N3O2
• Molecular Mass: 349.42622
• Monoisotopic Mass: 349.17902699
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc3c(OCO3)cc1)N1CCC2CC1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C21H23N3O2/c1-2-8-22-19(3-1)24-12-16(15-4-5-17-18(11-15)26-13-25-17)21-20(24)14-6-9-23(21)10-7-14/h1-5,8,11,14,16,20-21H,6-7,9-10,12-13H2/t16-,20-,21-/m1/s1
• InChIKey: JRXFVNVAOXGOMC-MAODMQOUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.020986212
• LogD (pH = 7.4): 1.8871155
• Log P: 3.0182867
• Molar Refractivity: 99.4584 cm^3
• Polarizability: 38.46019 Å^3
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.19
• LOG S: -3.46
• Polar Surface Area: 37.83 Å^2
• Rotatable Bonds: 2