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

• ChemBase编号: 489139
• 分子式: C17H20F2N2O2
• 平均质量: 322.3497064
• 单一同位素质量: 322.14928433
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)OC
• Canonical SMILES: COC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C17H20F2N2O2/c1-23-17(22)21-9-12(11-3-2-4-13(18)14(11)19)16-15(21)10-5-7-20(16)8-6-10/h2-4,10,12,15-16H,5-9H2,1H3/t12-,15+,16+/m0/s1
• InChIKey: FVBQZXZMTPOYIQ-APHBMKBZSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxylate
• IUPAC传统名: methyl (2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxylate
• 别名: methyl (3R*,3aR*,7aR*)-3-(2,3-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): 0.72777724
• LogD (pH = 7.4): 2.1066825
• Log P: 2.2587373
• 摩尔折射率: 81.364 cm^3
• 极化性: 31.233677 Å^3
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.36
• LOG S: -2.56
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 2