(1S,5R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

• ChemBase编号: 418175
• 分子式: C18H22F3N3O3
• 平均质量: 385.3807896
• 单一同位素质量: 385.16132624
• SMILES: N1(C(=O)Nc2cc(C(F)(F)F)c(cc2)OCC)C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: CCOc1ccc(cc1C(F)(F)F)NC(=O)N1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C18H22F3N3O3/c1-2-27-15-7-6-12(8-14(15)18(19,20)21)23-17(26)24-9-11-4-3-5-13(10-24)22-16(11)25/h6-8,11,13H,2-5,9-10H2,1H3,(H,22,25)(H,23,26)/t11-,13+/m1/s1
• InChIKey: AWAJRSYDXKKRBL-YPMHNXCESA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• IUPAC传统名: (1S,5R)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide
• 别名: (1S*,5R*)-N-[4-ethoxy-3-(trifluoromethyl)phenyl]-10-oxo-3,9-diazabicyclo[3.3.2]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.338688
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3803103
• LogD (pH = 7.4): 2.3803058
• Log P: 2.3803103
• 摩尔折射率: 93.8256 cm^3
• 极化性: 34.563198 Å^3
• 极化表面积: 70.67 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: 2.35
• LOG S: -4.02
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 4