3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(2-methoxypyridin-3-yl)benzamide

• ChemBase编号: 586755
• 分子式: C21H25N3O3
• 平均质量: 367.4415
• 单一同位素质量: 367.18959168
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)Cc1cc(C(=O)Nc2c(nccc2)OC)ccc1
• Canonical SMILES: COc1ncccc1NC(=O)c1cccc(c1)CN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C21H25N3O3/c1-27-21-19(6-3-9-22-21)23-20(26)15-5-2-4-14(10-15)13-24-16-7-8-17(24)12-18(25)11-16/h2-6,9-10,16-18,25H,7-8,11-13H2,1H3,(H,23,26)/t16-,17+,18+
• InChIKey: RFMNPSKINKMSCJ-PIIMJCKOSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(2-methoxypyridin-3-yl)benzamide
• IUPAC传统名: 3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(2-methoxypyridin-3-yl)benzamide
• 别名: 3-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]methyl}-N-(2-methoxypyridin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 13.137849
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.35430434
• LogD (pH = 7.4): 1.4044466
• Log P: 2.0690324
• 摩尔折射率: 105.3597 cm^3
• 极化性: 39.97858 Å^3
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.48
• LOG S: -3.15
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 5