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

• ChemBase编号: 769617
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cc(sc1)C(=O)C)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H24N2O3S/c1-12(20)16-7-13(11-23-16)8-18-9-14-3-4-15(10-18)19(17(14)21)5-6-22-2/h7,11,14-15H,3-6,8-10H2,1-2H3/t14-,15+/m0/s1
• InChIKey: YAFJWTVSMVOZGJ-LSDHHAIUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.91376
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.84875625
• LogD (pH = 7.4): 0.7682751
• Log P: 1.0958657
• 摩尔折射率: 90.4816 cm^3
• 极化性: 34.986355 Å^3
• 极化表面积: 49.85 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: 0.62
• LOG S: -2.18
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 6