8-chloro-2-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline

• ChemBase ID: 470007
• Molecular Formular: C21H20ClN5O
• Molecular Mass: 393.8694
• Monoisotopic Mass: 393.13563797
• SMILES: N1(C(=O)c2nc3c(Cl)cccc3cc2)[C@H]2CN(c3nccnc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)c1cnccn1)c1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C21H20ClN5O/c22-17-3-1-2-15-5-7-18(25-20(15)17)21(28)27-12-14-4-6-16(27)13-26(11-14)19-10-23-8-9-24-19/h1-3,5,7-10,14,16H,4,6,11-13H2/t14-,16+/m0/s1
• InChIKey: INCWTTQTNVNIEG-GOEBONIOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-chloro-2-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• IUPAC Traditional name: 8-chloro-2-[(1S,5R)-3-(pyrazin-2-yl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoline
• Synonyms: 8-chloro-2-{[(1S*,5R*)-3-(2-pyrazinyl)-3,6-diazabicyclo[3.2.2]non-6-yl]carbonyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8861172
• LogD (pH = 7.4): 2.8862252
• Log P: 2.8862264
• Molar Refractivity: 107.6536 cm^3
• Polarizability: 42.04419 Å^3
• Polar Surface Area: 62.22 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: 1.54
• LOG S: -3.39
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 2