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

• ChemBase编号: 472659
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: N1([C@H]2C[C@@H](C[C@@H]1CC2)O)Cc1cc(C(=O)Nc2ncc(s2)C#N)ccc1
• Canonical SMILES: N#Cc1cnc(s1)NC(=O)c1cccc(c1)CN1[C@@H]2CC[C@H]1C[C@H](C2)O
• InChI: InChI=1S/C19H20N4O2S/c20-9-17-10-21-19(26-17)22-18(25)13-3-1-2-12(6-13)11-23-14-4-5-15(23)8-16(24)7-14/h1-3,6,10,14-16,24H,4-5,7-8,11H2,(H,21,22,25)/t14-,15+,16+
• InChIKey: PRLBYXNDOIJXAY-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-cyano-1,3-thiazol-2-yl)-3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}benzamide
• IUPAC传统名: N-(5-cyano-1,3-thiazol-2-yl)-3-{[(1R,3S,5S)-3-hydroxy-8-azabicyclo[3.2.1]octan-8-yl]methyl}benzamide
• 别名: N-(5-cyano-1,3-thiazol-2-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: 12.026651
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.24105345
• LogD (pH = 7.4): 1.5173221
• Log P: 2.181497
• 摩尔折射率: 100.9273 cm^3
• 极化性: 38.015064 Å^3
• 极化表面积: 89.25 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: 5
• 质子供体: 2
• Log P: 1.11
• LOG S: -3.1
• 极化表面积: 89.25 Å^2
• 可自由旋转的化学键: 4