(1R,3S,5S)-3-(4-methoxyphenyl)-8-(1H-1,2,3-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octane

• ChemBase编号: 421716
• 分子式: C17H20N4O2
• 平均质量: 312.3663
• 单一同位素质量: 312.1586259
• SMILES: N1(C(=O)c2[nH]nnc2)[C@H]2C[C@@H](C[C@@H]1CC2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)[C@@H]1C[C@@H]2CC[C@H](C1)N2C(=O)c1cnn[nH]1
• InChI: InChI=1S/C17H20N4O2/c1-23-15-6-2-11(3-7-15)12-8-13-4-5-14(9-12)21(13)17(22)16-10-18-20-19-16/h2-3,6-7,10,12-14H,4-5,8-9H2,1H3,(H,18,19,20)/t12-,13+,14-
• InChIKey: KUCRLXHREBZATF-BTTYYORXSA-N

名称和登记号

名称

• IUPAC标准名: (1R,3S,5S)-3-(4-methoxyphenyl)-8-(1H-1,2,3-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octane
• IUPAC传统名: (1R,3S,5S)-3-(4-methoxyphenyl)-8-(3H-1,2,3-triazole-4-carbonyl)-8-azabicyclo[3.2.1]octane
• 别名: (3-endo)-3-(4-methoxyphenyl)-8-(1H-1,2,3-triazol-5-ylcarbonyl)-8-azabicyclo[3.2.1]octane

理论计算性质

JChem

• Acid pKa: 6.1246414
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6634226
• LogD (pH = 7.4): 0.6202148
• Log P: 1.7533971
• 摩尔折射率: 86.9819 cm^3
• 极化性: 32.66371 Å^3
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.33
• LOG S: -2.61
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 3