5-{[(1S,5R)-6-(cyclobutylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}-2-methoxybenzoic acid

• ChemBase编号: 542325
• 分子式: C21H28N2O4
• 平均质量: 372.45802
• 单一同位素质量: 372.20490739
• SMILES: N1(C(=O)[C@@H]2CN(C[C@H]1CC2)Cc1cc(C(=O)O)c(cc1)OC)CC1CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)O)CN1C[C@@H]2CC[C@H](C1)N(C2=O)CC1CCC1
• InChI: InChI=1S/C21H28N2O4/c1-27-19-8-5-15(9-18(19)21(25)26)10-22-12-16-6-7-17(13-22)23(20(16)24)11-14-3-2-4-14/h5,8-9,14,16-17H,2-4,6-7,10-13H2,1H3,(H,25,26)/t16-,17+/m0/s1
• InChIKey: JNJHTSUEMZZMGR-DLBZAZTESA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2187738
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3163385
• LogD (pH = 7.4): -0.45559558
• Log P: -0.3188427
• 摩尔折射率: 102.4078 cm^3
• 极化性: 39.67218 Å^3
• 极化表面积: 70.08 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: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -3.89
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 6