ethyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxylate

• ChemBase编号: 687329
• 分子式: C18H23FN2O2
• 平均质量: 318.3858232
• 单一同位素质量: 318.17435621
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C18H23FN2O2/c1-2-23-18(22)21-11-15(12-3-5-14(19)6-4-12)17-16(21)13-7-9-20(17)10-8-13/h3-6,13,15-17H,2,7-11H2,1H3/t15-,16+,17+/m0/s1
• InChIKey: HQIUTKPCNMFQTB-GVDBMIGSSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxylate
• IUPAC传统名: ethyl (2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxylate
• 别名: ethyl (3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.0019569648
• LogD (pH = 7.4): 1.766534
• Log P: 2.4728432
• 摩尔折射率: 85.8962 cm^3
• 极化性: 33.337852 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.93
• LOG S: -3.02
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3