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

• ChemBase编号: 842567
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: N1(C(=O)[C@@H]2CN(Cc3c(C(=O)O)cccc3)C[C@H]1CC2)Cc1ncccc1
• Canonical SMILES: O=C1[C@H]2CC[C@@H](N1Cc1ccccn1)CN(C2)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C21H23N3O3/c25-20-16-8-9-18(24(20)13-17-6-3-4-10-22-17)14-23(12-16)11-15-5-1-2-7-19(15)21(26)27/h1-7,10,16,18H,8-9,11-14H2,(H,26,27)/t16-,18+/m0/s1
• InChIKey: SFMLEUXZIQJTGB-FUHWJXTLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.143716
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.81595844
• LogD (pH = 7.4): -0.8575093
• Log P: -0.80912536
• 摩尔折射率: 101.3351 cm^3
• 极化性: 39.19653 Å^3
• 极化表面积: 73.74 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: 1.46
• LOG S: -1.81
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 5