(1R,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 356172
• Molecular Formular: C21H24N4O3
• Molecular Mass: 380.44026
• Monoisotopic Mass: 380.18484065
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C21H24N4O3/c26-21(18-10-22-5-6-23-18)25-13-16-1-3-17(14-25)24(12-16)11-15-2-4-19-20(9-15)28-8-7-27-19/h2,4-6,9-10,16-17H,1,3,7-8,11-14H2/t16-,17-/m1/s1
• InChIKey: NVIGXUQBHDGGKA-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.0438427
• LogD (pH = 7.4): 0.5621162
• Log P: 0.8765551
• Molar Refractivity: 103.6855 cm^3
• Polarizability: 40.09211 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.73
• LOG S: -2.6
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 3