ethyl 3-{[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]amino}-1-benzothiophene-2-carboxylate

• ChemBase ID: 792512
• Molecular Formular: C19H21N3O4S
• Molecular Mass: 387.45274
• Monoisotopic Mass: 387.12527717
• SMILES: c1(c(NC(=O)N2[C@H]3CC(=O)NC[C@@H]2CC3)c2c(s1)cccc2)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1sc2c(c1NC(=O)N1[C@@H]3CNC(=O)C[C@H]1CC3)cccc2
• InChI: InChI=1S/C19H21N3O4S/c1-2-26-18(24)17-16(13-5-3-4-6-14(13)27-17)21-19(25)22-11-7-8-12(22)10-20-15(23)9-11/h3-6,11-12H,2,7-10H2,1H3,(H,20,23)(H,21,25)/t11-,12+/m1/s1
• InChIKey: GMWXDVTYXZPEMF-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonyl]amino}-1-benzothiophene-2-carboxylate
• IUPAC Traditional name: ethyl 3-[(1S,6R)-4-oxo-3,9-diazabicyclo[4.2.1]nonane-9-carbonylamino]-1-benzothiophene-2-carboxylate
• Synonyms: ethyl 3-({[(1S*,6R*)-4-oxo-3,9-diazabicyclo[4.2.1]non-9-yl]carbonyl}amino)-1-benzothiophene-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.921383
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8290465
• LogD (pH = 7.4): 2.828924
• Log P: 2.8290482
• Molar Refractivity: 101.7045 cm^3
• Polarizability: 39.63695 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.28
• LOG S: -4.83
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4