(1R,2R,6S,7S)-N-(2,3,5-trifluorophenyl)-4-azatricyclo[5.2.1.02,6]decane-4-carboxamide

• ChemBase编号: 512197
• 分子式: C16H17F3N2O
• 平均质量: 310.3141896
• 单一同位素质量: 310.12929783
• SMILES: N1(C(=O)Nc2c(c(cc(c2)F)F)F)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: Fc1cc(NC(=O)N2C[C@@H]3[C@H](C2)[C@H]2C[C@@H]3CC2)c(c(c1)F)F
• InChI: InChI=1S/C16H17F3N2O/c17-10-4-13(18)15(19)14(5-10)20-16(22)21-6-11-8-1-2-9(3-8)12(11)7-21/h4-5,8-9,11-12H,1-3,6-7H2,(H,20,22)/t8-,9+,11-,12+
• InChIKey: XRFUMIOHPIHDCD-SKWLPYGWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-N-(2,3,5-trifluorophenyl)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• IUPAC传统名: (1R,2R,6S,7S)-N-(2,3,5-trifluorophenyl)-4-azatricyclo[5.2.1.0^2,^6]decane-4-carboxamide
• 别名: (1R*,2R*,6S*,7S*)-N-(2,3,5-trifluorophenyl)-4-azatricyclo[5.2.1.0~2,6~]decane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.989721
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.9797654
• LogD (pH = 7.4): 2.9796607
• Log P: 2.9797668
• 摩尔折射率: 76.6183 cm^3
• 极化性: 28.071396 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.46
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 1