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

• ChemBase ID: 532074
• Molecular Formular: C22H23N5O
• Molecular Mass: 373.45092
• Monoisotopic Mass: 373.19026038
• SMILES: N1(C(=O)c2cc3nccnc3cc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ncccc1
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccn1)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C22H23N5O/c28-22(17-5-7-20-21(11-17)25-10-9-24-20)27-13-16-4-6-19(27)15-26(12-16)14-18-3-1-2-8-23-18/h1-3,5,7-11,16,19H,4,6,12-15H2/t16-,19+/m0/s1
• InChIKey: UJPVMYMJZNYGHV-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.13113856
• LogD (pH = 7.4): 1.4677839
• Log P: 1.6025491
• Molar Refractivity: 106.1272 cm^3
• Polarizability: 42.395336 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: 0.26
• LOG S: -2.15
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3