(1S,5R)-3-[4-(1H-imidazol-1-yl)butanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 825289
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)C(=O)CCCn1cncc1)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)CCCn1ccnc1
• InChI: InChI=1S/C17H26N4O3/c1-24-10-9-21-15-5-4-14(17(21)23)11-20(12-15)16(22)3-2-7-19-8-6-18-13-19/h6,8,13-15H,2-5,7,9-12H2,1H3/t14-,15+/m0/s1
• InChIKey: JPAQGWULCZLQIL-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-[4-(1H-imidazol-1-yl)butanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-3-[4-(imidazol-1-yl)butanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-3-[4-(1H-imidazol-1-yl)butanoyl]-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0996518
• LogD (pH = 7.4): -0.6354854
• Log P: -0.5667871
• 摩尔折射率: 89.6523 cm^3
• 极化性: 34.620846 Å^3
• 极化表面积: 67.67 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: 0
• Log P: -0.45
• LOG S: -2.56
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7