(1R,5S,8S)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide

• ChemBase编号: 726908
• 分子式: C18H23F3N2O3
• 平均质量: 372.3820296
• 单一同位素质量: 372.16607727
• SMILES: N1(C(=O)Nc2cc(C(F)(F)F)c(cc2)OCC)C[C@@H]2[C@@H]([C@H](C1)CC2)OC
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)NC(=O)N1C[C@@H]2CC[C@H](C1)[C@@H]2OC
• InChI: InChI=1S/C18H23F3N2O3/c1-3-26-15-7-6-13(8-14(15)18(19,20)21)22-17(24)23-9-11-4-5-12(10-23)16(11)25-2/h6-8,11-12,16H,3-5,9-10H2,1-2H3,(H,22,24)/t11-,12+,16+
• InChIKey: GBFDNXDFMNDVJS-ATCWAGBWSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,8S)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• IUPAC传统名: (1R,5S,8S)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide
• 别名: (8-syn)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-8-methoxy-3-azabicyclo[3.2.1]octane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.742555
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8578553
• LogD (pH = 7.4): 2.857855
• Log P: 2.8578553
• 摩尔折射率: 92.0827 cm^3
• 极化性: 33.993034 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.74
• LOG S: -5.11
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5