(1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-N-(1-propyl-1H-1,2,3-triazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide

• ChemBase编号: 598379
• 分子式: C20H26FN5O
• 平均质量: 371.4517432
• 单一同位素质量: 371.2121387
• SMILES: C(=O)(N1[C@H]2C[C@@H](C[C@@H]1CC2)c1cc(c(cc1)F)C)Nc1nnn(c1)CCC
• Canonical SMILES: CCCn1nnc(c1)NC(=O)N1[C@@H]2CC[C@H]1C[C@H](C2)c1ccc(c(c1)C)F
• InChI: InChI=1S/C20H26FN5O/c1-3-8-25-12-19(23-24-25)22-20(27)26-16-5-6-17(26)11-15(10-16)14-4-7-18(21)13(2)9-14/h4,7,9,12,15-17H,3,5-6,8,10-11H2,1-2H3,(H,22,27)/t15-,16+,17-
• InChIKey: DRZQVOFWQOFFBY-BJWYYQGGSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-N-(1-propyl-1H-1,2,3-triazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide
• IUPAC传统名: (1R,3S,5S)-3-(4-fluoro-3-methylphenyl)-N-(1-propyl-1,2,3-triazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide
• 别名: (3-endo)-3-(4-fluoro-3-methylphenyl)-N-(1-propyl-1H-1,2,3-triazol-4-yl)-8-azabicyclo[3.2.1]octane-8-carboxamide

理论计算性质

JChem

• Acid pKa: 10.856896
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2981772
• LogD (pH = 7.4): 4.298035
• Log P: 4.298179
• 摩尔折射率: 115.1622 cm^3
• 极化性: 38.364883 Å^3
• 极化表面积: 63.05 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: 3
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.33
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4