(1S,5R)-3-[2-(5-acetylthiophen-3-yl)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 481184
• 分子式: C18H24N2O4S
• 平均质量: 364.45916
• 单一同位素质量: 364.14567826
• SMILES: C1(=O)N([C@H]2CN(C(=O)Cc3cc(sc3)C(=O)C)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C18H24N2O4S/c1-12(21)16-7-13(11-25-16)8-17(22)19-9-14-3-4-15(10-19)20(18(14)23)5-6-24-2/h7,11,14-15H,3-6,8-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: WYTKCRFHXQZKIP-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[2-(5-acetylthiophen-3-yl)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[2-(5-acetylthiophen-3-yl)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[(5-acetyl-3-thienyl)acetyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.43262655
• LogD (pH = 7.4): 0.43262675
• Log P: 0.43262675
• 摩尔折射率: 94.8621 cm^3
• 极化性: 36.55824 Å^3
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.2
• LOG S: -3.34
• 极化表面积: 66.92 Å^2
• 可自由旋转的化学键: 6