N-(2-cyano-3-methylphenyl)-4-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}benzamide

• ChemBase编号: 625452
• 分子式: C23H25N3O2
• 平均质量: 375.4635
• 单一同位素质量: 375.19467706
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)Cc1ccc(C(=O)Nc2c(C#N)c(ccc2)C)cc1
• Canonical SMILES: N#Cc1c(cccc1C)NC(=O)c1ccc(cc1)CN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C23H25N3O2/c1-15-3-2-4-22(21(15)13-24)25-23(28)17-7-5-16(6-8-17)14-26-18-9-10-19(26)12-20(27)11-18/h2-8,18-20,27H,9-12,14H2,1H3,(H,25,28)/t18-,19+,20+
• InChIKey: VBIOCCXAIWMUNG-PMOLBWCYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-cyano-3-methylphenyl)-4-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}benzamide
• IUPAC传统名: N-(2-cyano-3-methylphenyl)-4-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}benzamide
• 别名: N-(2-cyano-3-methylphenyl)-4-{[(3-endo)-3-hydroxy-8-azabicyclo[3.2.1]oct-8-yl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 12.796505
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.020561133
• LogD (pH = 7.4): 1.61586
• Log P: 3.2194362
• 摩尔折射率: 111.5027 cm^3
• 极化性: 41.950825 Å^3
• 极化表面积: 76.36 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: 1.87
• LOG S: -3.8
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 4