2-{[(1R,5R)-3-benzoyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}benzoic acid

• ChemBase编号: 324125
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: N1(C(=O)c2ccccc2)C[C@@H]2N(Cc3c(C(=O)O)cccc3)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccc1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C22H24N2O3/c25-21(17-6-2-1-3-7-17)24-13-16-10-11-19(15-24)23(12-16)14-18-8-4-5-9-20(18)22(26)27/h1-9,16,19H,10-15H2,(H,26,27)/t16-,19-/m1/s1
• InChIKey: XSBHNZKKXNDWHN-VQIMIIECSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2062364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.34238943
• LogD (pH = 7.4): 0.31498644
• Log P: 0.34279835
• 摩尔折射率: 104.6701 cm^3
• 极化性: 39.87457 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.82
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4