N-(1-{2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl}-1H-pyrazol-4-yl)thiophene-3-carboxamide

• ChemBase编号: 408103
• 分子式: C20H26N4O2S
• 平均质量: 386.51104
• 单一同位素质量: 386.17764709
• SMILES: N1(C(=O)Cn2ncc(c2)NC(=O)c2cscc2)[C@H]2C[C@@](C1)(CC(C2)(C)C)C
• Canonical SMILES: O=C(N1C[C@@]2(C[C@H]1CC(C2)(C)C)C)Cn1ncc(c1)NC(=O)c1cscc1
• InChI: InChI=1S/C20H26N4O2S/c1-19(2)6-16-7-20(3,12-19)13-24(16)17(25)10-23-9-15(8-21-23)22-18(26)14-4-5-27-11-14/h4-5,8-9,11,16H,6-7,10,12-13H2,1-3H3,(H,22,26)/t16-,20-/m1/s1
• InChIKey: UASIZMOBFYGWBZ-OXQOHEQNSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl}-1H-pyrazol-4-yl)thiophene-3-carboxamide
• IUPAC传统名: N-(1-{2-oxo-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl}pyrazol-4-yl)thiophene-3-carboxamide
• 别名: N-(1-{2-oxo-2-[(1S*,5R*)-1,3,3-trimethyl-6-azabicyclo[3.2.1]oct-6-yl]ethyl}-1H-pyrazol-4-yl)-3-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.243097
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6030173
• LogD (pH = 7.4): 2.6030335
• Log P: 2.6030343
• 摩尔折射率: 117.8759 cm^3
• 极化性: 40.290703 Å^3
• 极化表面积: 67.23 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: 1
• Log P: 3.21
• LOG S: -4.85
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4