4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzoic acid

• ChemBase编号: 635157
• 分子式: C18H22N2O5
• 平均质量: 346.37768
• 单一同位素质量: 346.15287181
• SMILES: N1(C(=O)c2ccc(C(=O)O)cc2)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(cc1)C(=O)O
• InChI: InChI=1S/C18H22N2O5/c1-25-9-8-20-15-7-6-14(17(20)22)10-19(11-15)16(21)12-2-4-13(5-3-12)18(23)24/h2-5,14-15H,6-11H2,1H3,(H,23,24)/t14-,15+/m0/s1
• InChIKey: MDOLILZRJYMMAU-LSDHHAIUSA-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]nonane-3-carbonyl]benzoic acid
• IUPAC传统名: 4-[(1S,5R)-6-(2-methoxyethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carbonyl]benzoic acid
• 别名: 4-{[(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: 3.740038
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.1206297
• LogD (pH = 7.4): -2.649391
• Log P: 0.6395154
• 摩尔折射率: 90.7742 cm^3
• 极化性: 34.429512 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.27
• LOG S: -3.27
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5