2-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(thiophen-2-ylmethyl)acetamide

• ChemBase编号: 674478
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)CC(=O)NCc1sccc1)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)CC(=O)NCc1cccs1
• InChI: InChI=1S/C17H25N3O3S/c1-23-7-6-20-14-5-4-13(17(20)22)10-19(11-14)12-16(21)18-9-15-3-2-8-24-15/h2-3,8,13-14H,4-7,9-12H2,1H3,(H,18,21)/t13-,14+/m0/s1
• InChIKey: KBGNQGVYKPRKAG-UONOGXRCSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
• IUPAC传统名: 2-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]-N-(thiophen-2-ylmethyl)acetamide
• 别名: 2-[(1S*,5R*)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]-N-(2-thienylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.165159
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.327554
• LogD (pH = 7.4): 0.19603164
• Log P: 0.43293497
• 摩尔折射率: 92.8823 cm^3
• 极化性: 36.14344 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.97
• LOG S: -2.59
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7