2-{4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidin-5-yl}acetic acid

• ChemBase编号: 565620
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: N1(c2c(CC(=O)O)cncn2)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)c1ncncc1CC(=O)O
• InChI: InChI=1S/C16H22N4O4/c1-24-5-4-20-13-3-2-11(16(20)23)8-19(9-13)15-12(6-14(21)22)7-17-10-18-15/h7,10-11,13H,2-6,8-9H2,1H3,(H,21,22)/t11-,13+/m0/s1
• InChIKey: WVSXSXXFLZTZPP-WCQYABFASA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidin-5-yl}acetic acid
• IUPAC传统名: {4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidin-5-yl}acetic acid
• 别名: {4-[(1S*,5R*)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]pyrimidin-5-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.6304862
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.6513689
• LogD (pH = 7.4): -3.1186197
• Log P: -1.2110134
• 摩尔折射率: 87.3602 cm^3
• 极化性: 32.83419 Å^3
• 极化表面积: 95.86 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: 6
• 质子供体: 1
• Log P: -1.1
• LOG S: -2.01
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 6