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

• ChemBase编号: 398149
• 分子式: C19H24N2O6
• 平均质量: 376.40366
• 单一同位素质量: 376.1634365
• SMILES: N1(C(=O)c2cc(C(=O)O)cc(c2)OC)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)c1cc(OC)cc(c1)C(=O)O
• InChI: InChI=1S/C19H24N2O6/c1-26-6-5-21-15-4-3-12(18(21)23)10-20(11-15)17(22)13-7-14(19(24)25)9-16(8-13)27-2/h7-9,12,15H,3-6,10-11H2,1-2H3,(H,24,25)/t12-,15+/m0/s1
• InChIKey: GEIABQXBIRIFIG-SWLSCSKDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6460342
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3691072
• LogD (pH = 7.4): -2.84458
• Log P: 0.48184413
• 摩尔折射率: 97.2374 cm^3
• 极化性: 36.97887 Å^3
• 极化表面积: 96.38 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: 0.89
• LOG S: -2.7
• 极化表面积: 96.38 Å^2
• 可自由旋转的化学键: 6