3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-ylmethyl]benzoic acid

• ChemBase编号: 762180
• 分子式: C16H21NO2
• 平均质量: 259.34344
• 单一同位素质量: 259.15722892
• SMILES: N1(Cc2cc(C(=O)O)ccc2)C[C@H]2C[C@H](C1)CCC2
• Canonical SMILES: OC(=O)c1cccc(c1)CN1C[C@@H]2CCC[C@@H](C1)C2
• InChI: InChI=1S/C16H21NO2/c18-16(19)15-6-2-5-14(8-15)11-17-9-12-3-1-4-13(7-12)10-17/h2,5-6,8,12-13H,1,3-4,7,9-11H2,(H,18,19)
• InChIKey: BQAOYZGSAYBHIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-ylmethyl]benzoic acid
• IUPAC传统名: 3-[(1R,5R)-3-azabicyclo[3.3.1]nonan-3-ylmethyl]benzoic acid
• 别名: 3-[(1R*,5S*)-3-azabicyclo[3.3.1]non-3-ylmethyl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.9561634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3974035
• LogD (pH = 7.4): 0.38872033
• Log P: 0.403787
• 摩尔折射率: 75.7409 cm^3
• 极化性: 29.289278 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.0
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 3