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

• ChemBase编号: 342956
• 分子式: C20H27F2N3O
• 平均质量: 363.4446864
• 单一同位素质量: 363.21221894
• SMILES: N1(C(=O)NC(C)(C)C)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)NC(C)(C)C
• InChI: InChI=1S/C20H27F2N3O/c1-20(2,3)23-19(26)25-11-14(13-5-4-6-15(21)16(13)22)18-17(25)12-7-9-24(18)10-8-12/h4-6,12,14,17-18H,7-11H2,1-3H3,(H,23,26)/t14-,17+,18+/m0/s1
• InChIKey: FEBZRNCBELETCK-BMGDILEWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.950931
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9530506
• LogD (pH = 7.4): 2.3982913
• Log P: 2.5835361
• 摩尔折射率: 97.1194 cm^3
• 极化性: 37.144066 Å^3
• 极化表面积: 35.58 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: 2
• 质子供体: 1
• Log P: 3.56
• LOG S: -4.89
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 2