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

• ChemBase编号: 332242
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(n(nc(c1)C)C)NC(=O)c1cc(CN2[C@H]3C[C@@H](C[C@@H]2CC3)O)ccc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1cccc(c1)C(=O)Nc1cc(nn1C)C
• InChI: InChI=1S/C20H26N4O2/c1-13-8-19(23(2)22-13)21-20(26)15-5-3-4-14(9-15)12-24-16-6-7-17(24)11-18(25)10-16/h3-5,8-9,16-18,25H,6-7,10-12H2,1-2H3,(H,21,26)/t16-,17+,18+
• InChIKey: NOYBEPZPRHRFKK-PIIMJCKOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.932668
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9250403
• LogD (pH = 7.4): 0.8340395
• Log P: 1.4984398
• 摩尔折射率: 113.4881 cm^3
• 极化性: 38.686287 Å^3
• 极化表面积: 70.39 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: 2
• Log P: 0.69
• LOG S: -2.38
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4