6-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]quinoline

• ChemBase ID: 844021
• Molecular Formular: C23H24N4O
• Molecular Mass: 372.46286
• Monoisotopic Mass: 372.19501141
• SMILES: N1(C(=O)c2cc3c(nccc3)cc2)C[C@@H]2N(C[C@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(c1ccc2c(c1)cccn2)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccn1
• InChI: InChI=1S/C23H24N4O/c28-23(19-7-9-22-18(12-19)4-3-11-25-22)27-14-17-6-8-21(16-27)26(13-17)15-20-5-1-2-10-24-20/h1-5,7,9-12,17,21H,6,8,13-16H2/t17-,21-/m1/s1
• InChIKey: GCSAFCRXPQBUGI-DYESRHJHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]quinoline
• IUPAC Traditional name: 6-[(1R,5R)-6-(pyridin-2-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]quinoline
• Synonyms: 6-{[(1R*,5R*)-6-(2-pyridinylmethyl)-3,6-diazabicyclo[3.2.2]non-3-yl]carbonyl}quinoline

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 1.05
• LOG S: -1.51
• Polar Surface Area: 49.33 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9287898
• LogD (pH = 7.4): 2.292656
• Log P: 2.4343712
• Molar Refractivity: 108.6561 cm^3
• Polarizability: 43.30054 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3