(1R,5R)-6-[(1-ethyl-1H-indol-4-yl)methyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane

• ChemBase ID: 341800
• Molecular Formular: C22H27N5
• Molecular Mass: 361.48328
• Monoisotopic Mass: 361.22664589
• SMILES: N1(c2nccnc2)C[C@@H]2N(Cc3c4ccn(c4ccc3)CC)C[C@H](C1)CC2
• Canonical SMILES: CCn1ccc2c1cccc2CN1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1
• InChI: InChI=1S/C22H27N5/c1-2-25-11-8-20-18(4-3-5-21(20)25)15-26-13-17-6-7-19(26)16-27(14-17)22-12-23-9-10-24-22/h3-5,8-12,17,19H,2,6-7,13-16H2,1H3/t17-,19-/m1/s1
• InChIKey: LTSAXPLOQYXRQO-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5R)-6-[(1-ethyl-1H-indol-4-yl)methyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• IUPAC Traditional name: (1R,5R)-6-[(1-ethylindol-4-yl)methyl]-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane
• Synonyms: (1R*,5R*)-6-[(1-ethyl-1H-indol-4-yl)methyl]-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]nonane

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8170113
• LogD (pH = 7.4): 2.5397854
• Log P: 3.0613272
• Molar Refractivity: 109.7022 cm^3
• Polarizability: 42.917175 Å^3
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.36
• LOG S: -3.7
• Polar Surface Area: 37.19 Å^2
• Rotatable Bonds: 4