3,5-dimethyl-2-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,4-dihydropyridin-4-one

• ChemBase编号: 519496
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: N1(C(=O)c2ncccc2)C[C@@H]2N(Cc3c(c(=O)c(c[nH]3)C)C)C[C@H](C1)CC2
• Canonical SMILES: O=C(c1ccccn1)N1C[C@@H]2CC[C@H](C1)N(C2)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C21H26N4O2/c1-14-9-23-19(15(2)20(14)26)13-24-10-16-6-7-17(24)12-25(11-16)21(27)18-5-3-4-8-22-18/h3-5,8-9,16-17H,6-7,10-13H2,1-2H3,(H,23,26)/t16-,17-/m1/s1
• InChIKey: ABWCNWYFVOWSEW-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-dimethyl-2-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1,4-dihydropyridin-4-one
• IUPAC传统名: 3,5-dimethyl-2-{[(1R,5R)-3-(pyridine-2-carbonyl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methyl}-1H-pyridin-4-one
• 别名: 3,5-dimethyl-2-{[(1R*,5R*)-3-(2-pyridinylcarbonyl)-3,6-diazabicyclo[3.2.2]non-6-yl]methyl}-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.837645
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06777175
• LogD (pH = 7.4): 1.4442407
• Log P: 1.5952144
• 摩尔折射率: 105.7045 cm^3
• 极化性: 39.959126 Å^3
• 极化表面积: 65.54 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: 4
• 质子供体: 1
• Log P: 0.84
• LOG S: -2.59
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 3