(1S,4S)-2-(2,5-dimethoxyphenyl)-5-(quinoxalin-6-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

• ChemBase ID: 864427
• Molecular Formular: C22H22N4O3
• Molecular Mass: 390.43508
• Monoisotopic Mass: 390.16919058
• SMILES: N1(C(=O)[C@H]2N(C[C@@H]1C2)Cc1cc2nccnc2cc1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1N1[C@@H]2CN([C@H](C1=O)C2)Cc1ccc2c(c1)nccn2)OC
• InChI: InChI=1S/C22H22N4O3/c1-28-16-4-6-21(29-2)19(11-16)26-15-10-20(22(26)27)25(13-15)12-14-3-5-17-18(9-14)24-8-7-23-17/h3-9,11,15,20H,10,12-13H2,1-2H3/t15-,20-/m0/s1
• InChIKey: XNWOKEDHCDVYPB-YWZLYKJASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-(2,5-dimethoxyphenyl)-5-(quinoxalin-6-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• IUPAC Traditional name: (1S,4S)-2-(2,5-dimethoxyphenyl)-5-(quinoxalin-6-ylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one
• Synonyms: (1S*,4S*)-2-(2,5-dimethoxyphenyl)-5-(6-quinoxalinylmethyl)-2,5-diazabicyclo[2.2.1]heptan-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.340937
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0216568
• LogD (pH = 7.4): 1.6705283
• Log P: 1.6901171
• Molar Refractivity: 106.7402 cm^3
• Polarizability: 42.994335 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 3.2
• LOG S: -2.35
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 3