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

• ChemBase ID: 558330
• 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)c1ncccc1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)c1ccccn1
• InChI: InChI=1S/C22H23N3O3/c26-22(17-3-1-2-8-23-17)25-12-16(15-4-5-18-19(11-15)28-13-27-18)21-20(25)14-6-9-24(21)10-7-14/h1-5,8,11,14,16,20-21H,6-7,9-10,12-13H2/t16-,20+,21+/m0/s1
• InChIKey: XADGJFGXZVULIG-ZLGUVYLKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.12938069
• LogD (pH = 7.4): 1.5595491
• Log P: 1.9996281
• Molar Refractivity: 103.2161 cm^3
• Polarizability: 40.244503 Å^3
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.95
• LOG S: -3.62
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 2