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

• ChemBase编号: 792512
• 分子式: C19H21N3O4S
• 平均质量: 387.45274
• 单一同位素质量: 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

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.921383
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.8290465
• LogD (pH = 7.4): 2.828924
• Log P: 2.8290482
• 摩尔折射率: 101.7045 cm^3
• 极化性: 39.63695 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.28
• LOG S: -4.83
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 4