2-{[(1R,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline

• ChemBase ID: 536994
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: N1(C(=O)c2nccnc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1nc2c(cc1)cccc2
• Canonical SMILES: O=C(c1cnccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H23N5O/c28-22(21-11-23-9-10-24-21)27-13-16-5-8-19(15-27)26(12-16)14-18-7-6-17-3-1-2-4-20(17)25-18/h1-4,6-7,9-11,16,19H,5,8,12-15H2/t16-,19-/m1/s1
• InChIKey: PNFZJUPPELZGPN-VQIMIIECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(1R,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline
• IUPAC Traditional name: 2-{[(1R,5R)-3-(pyrazine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}quinoline
• Synonyms: 2-{[(1R*,5R*)-3-(pyrazin-2-ylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.013039883
• LogD (pH = 7.4): 1.4315977
• Log P: 1.6025491
• Molar Refractivity: 106.1272 cm^3
• Polarizability: 42.393707 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.93
• LOG S: -2.72
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3