(1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 503101
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: N1(C(=O)c2nccnc2)[C@H]2CN(C3Cc4c(C3)cccc4)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)C1Cc2c(C1)cccc2)c1nccnc1
• InChI: InChI=1S/C21H24N4O/c26-21(20-11-22-7-8-23-20)25-13-15-5-6-18(25)14-24(12-15)19-9-16-3-1-2-4-17(16)10-19/h1-4,7-8,11,15,18-19H,5-6,9-10,12-14H2/t15-,18+/m0/s1
• InChIKey: KAHHNTFMSIKGKX-MAUKXSAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1S,5R)-3-(2,3-dihydro-1H-inden-2-yl)-6-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1S*,5R*)-3-(2,3-dihydro-1H-inden-2-yl)-6-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2943494
• LogD (pH = 7.4): 0.40184093
• Log P: 1.7517394
• Molar Refractivity: 100.4629 cm^3
• Polarizability: 38.56926 Å^3
• Polar Surface Area: 49.33 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: 1.85
• LOG S: -3.32
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2