6-{[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}pyridine-2-carboxylic acid

• ChemBase编号: 505699
• 分子式: C15H19N3O3
• 平均质量: 289.32966
• 单一同位素质量: 289.14264148
• SMILES: C1(=O)N([C@@H]2CN(C[C@H]1CC2)Cc1nc(C(=O)O)ccc1)C
• Canonical SMILES: CN1[C@H]2CC[C@@H](C1=O)CN(C2)Cc1cccc(n1)C(=O)O
• InChI: InChI=1S/C15H19N3O3/c1-17-12-6-5-10(14(17)19)7-18(9-12)8-11-3-2-4-13(16-11)15(20)21/h2-4,10,12H,5-9H2,1H3,(H,20,21)/t10-,12+/m1/s1
• InChIKey: YORSKSOZDNBFEW-PWSUYJOCSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}pyridine-2-carboxylic acid
• IUPAC传统名: 6-{[(1R,5S)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl}pyridine-2-carboxylic acid
• 别名: 6-{[(1R*,5S*)-6-methyl-7-oxo-3,6-diazabicyclo[3.2.2]non-3-yl]methyl}pyridine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.881421
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1319833
• LogD (pH = 7.4): -2.3279817
• Log P: -2.1335409
• 摩尔折射率: 76.3505 cm^3
• 极化性: 29.646912 Å^3
• 极化表面积: 73.74 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: 5
• 质子供体: 1
• Log P: -0.74
• LOG S: -1.99
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 3