6-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoxaline

• ChemBase ID: 696418
• Molecular Formular: C20H21N5OS
• Molecular Mass: 379.47864
• Monoisotopic Mass: 379.14668132
• SMILES: N1(C(=O)c2cc3nccnc3cc2)[C@H]2CN(Cc3ncsc3)C[C@@H](C1)CC2
• Canonical SMILES: O=C(N1C[C@H]2CC[C@@H]1CN(C2)Cc1cscn1)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C20H21N5OS/c26-20(15-2-4-18-19(7-15)22-6-5-21-18)25-9-14-1-3-17(25)11-24(8-14)10-16-12-27-13-23-16/h2,4-7,12-14,17H,1,3,8-11H2/t14-,17+/m0/s1
• InChIKey: VCNXMCXCKQCZBF-WMLDXEAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoxaline
• IUPAC Traditional name: 6-[(1S,5R)-3-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-6-carbonyl]quinoxaline
• Synonyms: 6-{[(1S*,5R*)-3-(1,3-thiazol-4-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): 0.4499988
• LogD (pH = 7.4): 1.4288731
• Log P: 1.4790143
• Molar Refractivity: 103.4925 cm^3
• Polarizability: 41.05468 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: -0.02
• LOG S: -3.26
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 3