N-{2-methyl-1-oxo-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-yl}thiophene-2-carboxamide

• ChemBase编号: 341276
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: N1(C(=O)C(NC(=O)c2sccc2)(C)C)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(C(NC(=O)c1cccs1)(C)C)N1C[C@@]2(C[C@H]1CC(C2)(C)C)C
• InChI: InChI=1S/C19H28N2O2S/c1-17(2)9-13-10-19(5,11-17)12-21(13)16(23)18(3,4)20-15(22)14-7-6-8-24-14/h6-8,13H,9-12H2,1-5H3,(H,20,22)/t13-,19-/m1/s1
• InChIKey: HWOUDDJBAQYECP-BFUOFWGJSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-methyl-1-oxo-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-yl}thiophene-2-carboxamide
• IUPAC传统名: N-{2-methyl-1-oxo-1-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]propan-2-yl}thiophene-2-carboxamide
• 别名: N-{1,1-dimethyl-2-oxo-2-[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]ethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.324637
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2915754
• LogD (pH = 7.4): 3.2915754
• Log P: 3.2915754
• 摩尔折射率: 96.4054 cm^3
• 极化性: 37.37324 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.68
• LOG S: -4.88
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3