3-{[(1R,5S,8S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]methyl}benzoic acid

• ChemBase编号: 381192
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(C[C@@H]2[C@@H]([C@H](C1)CC2)N(C)C)Cc1cc(C(=O)O)ccc1
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C17H24N2O2/c1-18(2)16-14-6-7-15(16)11-19(10-14)9-12-4-3-5-13(8-12)17(20)21/h3-5,8,14-16H,6-7,9-11H2,1-2H3,(H,20,21)/t14-,15+,16+
• InChIKey: DRIOMWGDDPWEAO-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R,5S,8S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]methyl}benzoic acid
• IUPAC传统名: 3-{[(1R,5S,8S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]methyl}benzoic acid
• 别名: 3-{[(8-syn)-8-(dimethylamino)-3-azabicyclo[3.2.1]oct-3-yl]methyl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.965511
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.6293916
• LogD (pH = 7.4): -0.6820226
• Log P: -0.6498067
• 摩尔折射率: 84.3386 cm^3
• 极化性: 32.658306 Å^3
• 极化表面积: 43.78 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: 2.18
• LOG S: -3.17
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 4