6-{[(1R,5S,8R)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]methyl}pyridine-2-carboxylic acid

• ChemBase编号: 651311
• 分子式: C16H23N3O2
• 平均质量: 289.37272
• 单一同位素质量: 289.17902699
• SMILES: N1(C[C@H]2[C@H]([C@@H](C1)CC2)N(C)C)Cc1nc(C(=O)O)ccc1
• Canonical SMILES: CN([C@@H]1[C@H]2CC[C@@H]1CN(C2)Cc1cccc(n1)C(=O)O)C
• InChI: InChI=1S/C16H23N3O2/c1-18(2)15-11-6-7-12(15)9-19(8-11)10-13-4-3-5-14(17-13)16(20)21/h3-5,11-12,15H,6-10H2,1-2H3,(H,20,21)/t11-,12+,15+
• InChIKey: PMWJYGXVJKXHRY-JYAVWHMHSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1R,5S,8R)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]methyl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{[(1R,5S,8R)-8-(dimethylamino)-3-azabicyclo[3.2.1]octan-3-yl]methyl}pyridine-2-carboxylic acid
• 别名: 6-{[(8-syn)-8-(dimethylamino)-3-azabicyclo[3.2.1]oct-3-yl]methyl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.8643484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9569391
• LogD (pH = 7.4): -1.4018638
• Log P: -1.3921655
• 摩尔折射率: 81.2875 cm^3
• 极化性: 31.769718 Å^3
• 极化表面积: 56.67 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: 5
• 质子供体: 1
• Log P: 0.19
• LOG S: -1.47
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4