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

• ChemBase编号: 668763
• 分子式: C18H22F2N2O2
• 平均质量: 336.3762864
• 单一同位素质量: 336.16493439
• SMILES: N1([C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H22F2N2O2/c1-2-24-18(23)22-10-15(12-7-13(19)9-14(20)8-12)17-16(22)11-3-5-21(17)6-4-11/h7-9,11,15-17H,2-6,10H2,1H3/t15-,16-,17-/m1/s1
• InChIKey: JBLCWTJWWJVPDS-BRWVUGGUSA-N

名称和登记号

名称

• IUPAC标准名: ethyl (2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxylate
• IUPAC传统名: ethyl (2R,3S,6R)-3-(3,5-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxylate
• 别名: ethyl (3S*,3aR*,7aR*)-3-(3,5-difluorophenyl)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): 1.0574646
• LogD (pH = 7.4): 2.454963
• Log P: 2.6155453
• 摩尔折射率: 86.1126 cm^3
• 极化性: 33.062344 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: 3.02
• LOG S: -3.22
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3