(1R,5S,8S)-8-hydroxy-N-(2,3,5-trifluorophenyl)-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 771840
• 分子式: C14H15F3N2O2
• 平均质量: 300.2763096
• 单一同位素质量: 300.10856239
• SMILES: N1(C(=O)Nc2c(c(cc(c2)F)F)F)C[C@@H]2[C@@H]([C@H](C1)CC2)O
• Canonical SMILES: Fc1cc(NC(=O)N2C[C@@H]3CC[C@H](C2)[C@@H]3O)c(c(c1)F)F
• InChI: InChI=1S/C14H15F3N2O2/c15-9-3-10(16)12(17)11(4-9)18-14(21)19-5-7-1-2-8(6-19)13(7)20/h3-4,7-8,13,20H,1-2,5-6H2,(H,18,21)/t7-,8+,13+
• InChIKey: XASQDUVQBQLRGB-BWPRHRIFSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-8-hydroxy-N-(2,3,5-trifluorophenyl)-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8S)-8-hydroxy-N-(2,3,5-trifluorophenyl)-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-8-hydroxy-N-(2,3,5-trifluorophenyl)-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.989177
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.5658481
• LogD (pH = 7.4): 1.5657431
• Log P: 1.5658494
• 摩尔折射率: 70.7952 cm^3
• 极化性: 25.850723 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 1.64
• LOG S: -2.79
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 1