(1S,5R)-6-(2-methoxyethyl)-3-{[3-(trifluoromethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one

• ChemBase编号: 703802
• 分子式: C18H23F3N2O3
• 平均质量: 372.3820296
• 单一同位素质量: 372.16607727
• SMILES: C1(=O)N([C@H]2CN(C[C@@H]1CC2)Cc1cc(OC(F)(F)F)ccc1)CCOC
• Canonical SMILES: COCCN1[C@@H]2CC[C@H](C1=O)CN(C2)Cc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C18H23F3N2O3/c1-25-8-7-23-15-6-5-14(17(23)24)11-22(12-15)10-13-3-2-4-16(9-13)26-18(19,20)21/h2-4,9,14-15H,5-8,10-12H2,1H3/t14-,15+/m0/s1
• InChIKey: DLEUTJYHEZNLFA-LSDHHAIUSA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-6-(2-methoxyethyl)-3-{[3-(trifluoromethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• IUPAC传统名: (1S,5R)-6-(2-methoxyethyl)-3-{[3-(trifluoromethoxy)phenyl]methyl}-3,6-diazabicyclo[3.2.2]nonan-7-one
• 别名: (1S*,5R*)-6-(2-methoxyethyl)-3-[3-(trifluoromethoxy)benzyl]-3,6-diazabicyclo[3.2.2]nonan-7-one

理论计算性质

JChem

• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6646567
• LogD (pH = 7.4): 2.4183352
• Log P: 3.0564485
• 摩尔折射率: 86.2592 cm^3
• 极化性: 34.37899 Å^3

Provided by Chembridge

• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 2.54
• LOG S: -4.08