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

• ChemBase ID: 649716
• 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)c1cnccc1
• Canonical SMILES: O=C(N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc2c(c1)OCO2)c1cccnc1
• InChI: InChI=1S/C22H23N3O3/c26-22(16-2-1-7-23-11-16)25-12-17(15-3-4-18-19(10-15)28-13-27-18)21-20(25)14-5-8-24(21)9-6-14/h1-4,7,10-11,14,17,20-21H,5-6,8-9,12-13H2/t17-,20-,21-/m1/s1
• InChIKey: SUCUKFMCKNCUJP-DUXKGJEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(pyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (2R,3S,6R)-3-(2H-1,3-benzodioxol-5-yl)-5-(pyridine-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (2R*,3S*,6R*)-3-(1,3-benzodioxol-5-yl)-5-(3-pyridinylcarbonyl)-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5488486
• LogD (pH = 7.4): 1.1527714
• Log P: 1.6137776
• Molar Refractivity: 103.5881 cm^3
• Polarizability: 40.23957 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: 1.66
• LOG S: -3.37
• Polar Surface Area: 54.9 Å^2
• Rotatable Bonds: 2