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

• ChemBase编号: 832101
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: C1(=O)N([C@H]2CN(c3nc(c(cn3)C(=O)C)C)C[C@@H]1CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C17H24N4O3/c1-11-15(12(2)22)8-18-17(19-11)20-9-13-4-5-14(10-20)21(16(13)23)6-7-24-3/h8,13-14H,4-7,9-10H2,1-3H3/t13-,14+/m0/s1
• InChIKey: HQPZKAOLXFAEHL-UONOGXRCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.753198
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.23500465
• LogD (pH = 7.4): 0.23626122
• Log P: 0.23627727
• 摩尔折射率: 90.6794 cm^3
• 极化性: 34.08964 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.24
• LOG S: -2.68
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 5