(1S,6R)-N-[2-ethoxy-5-(trifluoromethyl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

• ChemBase编号: 679343
• 分子式: C17H22F3N3O2
• 平均质量: 357.3706896
• 单一同位素质量: 357.16641162
• SMILES: C(=O)(N1C[C@H]2N[C@@H](CC1)CC2)Nc1cc(C(F)(F)F)ccc1OCC
• Canonical SMILES: CCOc1ccc(cc1NC(=O)N1CC[C@@H]2N[C@H](C1)CC2)C(F)(F)F
• InChI: InChI=1S/C17H22F3N3O2/c1-2-25-15-6-3-11(17(18,19)20)9-14(15)22-16(24)23-8-7-12-4-5-13(10-23)21-12/h3,6,9,12-13,21H,2,4-5,7-8,10H2,1H3,(H,22,24)/t12-,13+/m1/s1
• InChIKey: LZAHNGBLLZNYHE-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: (1S,6R)-N-[2-ethoxy-5-(trifluoromethyl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• IUPAC传统名: (1S,6R)-N-[2-ethoxy-5-(trifluoromethyl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
• 别名: (1S*,6R*)-N-[2-ethoxy-5-(trifluoromethyl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.762728
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.78517365
• LogD (pH = 7.4): -0.47797886
• Log P: 2.22994
• 摩尔折射率: 89.0788 cm^3
• 极化性: 32.94554 Å^3
• 极化表面积: 53.6 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: 2
• Log P: 3.71
• LOG S: -4.97
• 极化表面积: 53.6 Å^2
• 可自由旋转的化学键: 4