(2R,3R,6R)-3-(2,3-difluorophenyl)-N,N-diethyl-1,5-diazatricyclo[5.2.2.02,6]undecane-5-carboxamide

• ChemBase编号: 374940
• 分子式: C20H27F2N3O
• 平均质量: 363.4446864
• 单一同位素质量: 363.21221894
• SMILES: N1(C(=O)N(CC)CC)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: CCN(C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)CC
• InChI: InChI=1S/C20H27F2N3O/c1-3-23(4-2)20(26)25-12-15(14-6-5-7-16(21)17(14)22)19-18(25)13-8-10-24(19)11-9-13/h5-7,13,15,18-19H,3-4,8-12H2,1-2H3/t15-,18+,19+/m0/s1
• InChIKey: YZMHAXWGVVNBQG-KFKAGJAMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-N,N-diethyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-N,N-diethyl-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-N,N-diethylhexahydro-4,7-ethanopyrrolo[3,2-b]pyridine-1(2H)-carboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.86984956
• LogD (pH = 7.4): 2.293373
• Log P: 2.4668686
• 摩尔折射率: 97.7077 cm^3
• 极化性: 37.144066 Å^3
• 极化表面积: 26.79 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: 2
• 质子供体: 0
• Log P: 3.78
• LOG S: -5.08
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3