5-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]thiophene-2-carboxylic acid

• ChemBase编号: 666170
• 分子式: C16H20N2O5S
• 平均质量: 352.4054
• 单一同位素质量: 352.10929275
• SMILES: N1(C(=O)c2sc(cc2)C(=O)O)C[C@H]2C(=O)N([C@@H](C1)CC2)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)C(=O)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C16H20N2O5S/c1-23-7-6-18-11-3-2-10(14(18)19)8-17(9-11)15(20)12-4-5-13(24-12)16(21)22/h4-5,10-11H,2-3,6-9H2,1H3,(H,21,22)/t10-,11+/m0/s1
• InChIKey: DVMBEIFPYHXKLK-WDEREUQCSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 1
• Log P: 0.43
• LOG S: -2.14
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): -1.5046211
• LogD (pH = 7.4): -2.7427292
• Log P: 0.6848362
• 摩尔折射率: 87.4482 cm^3
• 极化性: 33.222435 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.2930658
• 质子受体: 5
• 质子供体: 1