4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]pyrimidine-5-carboxylic acid

• ChemBase编号: 600167
• 分子式: C15H20N4O4
• 平均质量: 320.3437
• 单一同位素质量: 320.14845514
• SMILES: N1(c2c(C(=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)c1ncncc1C(=O)O
• InChI: InChI=1S/C15H20N4O4/c1-23-5-4-19-11-3-2-10(14(19)20)7-18(8-11)13-12(15(21)22)6-16-9-17-13/h6,9-11H,2-5,7-8H2,1H3,(H,21,22)/t10-,11+/m0/s1
• InChIKey: RSVJXKNEYJXZEQ-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.4589477
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.2889132
• LogD (pH = 7.4): -2.8102694
• Log P: -0.96817005
• 摩尔折射率: 83.3088 cm^3
• 极化性: 30.991392 Å^3
• 极化表面积: 95.86 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: 6
• 质子供体: 1
• Log P: -0.36
• LOG S: -2.54
• 极化表面积: 95.86 Å^2
• 可自由旋转的化学键: 5