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

• ChemBase编号: 436391
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(Cc2c(C(=O)O)cccc2)[C@H]2CN(C[C@@H](C1)CC2)Cc1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1CN1C[C@H]2CC[C@@H]1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C22H26N2O2/c25-22(26)21-9-5-4-8-19(21)15-24-14-18-10-11-20(24)16-23(13-18)12-17-6-2-1-3-7-17/h1-9,18,20H,10-16H2,(H,25,26)/t18-,20+/m0/s1
• InChIKey: NMCOZMGYSMYAKY-AZUAARDMSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6924005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6584127
• LogD (pH = 7.4): 0.9518378
• Log P: 0.9609529
• 摩尔折射率: 104.341 cm^3
• 极化性: 40.423763 Å^3
• 极化表面积: 43.78 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: 4
• 质子供体: 1
• Log P: 3.25
• LOG S: -4.53
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5