4-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(trimethyl-1H-pyrazol-4-yl)benzamide

• ChemBase编号: 752030
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(c(n(nc1C)C)C)NC(=O)c1ccc(CN2[C@H]3C[C@@H](C[C@@H]2CC3)O)cc1
• Canonical SMILES: O[C@@H]1C[C@@H]2CC[C@H](C1)N2Cc1ccc(cc1)C(=O)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H28N4O2/c1-13-20(14(2)24(3)23-13)22-21(27)16-6-4-15(5-7-16)12-25-17-8-9-18(25)11-19(26)10-17/h4-7,17-19,26H,8-12H2,1-3H3,(H,22,27)/t17-,18+,19+
• InChIKey: PMFRRTLZQJQJLB-BWTSREIZSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(trimethyl-1H-pyrazol-4-yl)benzamide
• IUPAC传统名: 4-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}-N-(trimethylpyrazol-4-yl)benzamide
• 别名: 4-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]methyl}-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.47205
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5907238
• LogD (pH = 7.4): 0.0054865154
• Log P: 1.6087102
• 摩尔折射率: 119.3845 cm^3
• 极化性: 40.447937 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: -0.34
• LOG S: -2.91
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 4