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

• ChemBase编号: 847590
• 分子式: C20H27F2N3O
• 平均质量: 363.4446864
• 单一同位素质量: 363.21221894
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)NCCCC
• Canonical SMILES: CCCCNC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C20H27F2N3O/c1-2-3-9-23-20(26)25-12-15(14-5-4-6-16(21)17(14)22)19-18(25)13-7-10-24(19)11-8-13/h4-6,13,15,18-19H,2-3,7-12H2,1H3,(H,23,26)/t15-,18+,19+/m0/s1
• InChIKey: FGLOAEIDARLGJH-KFKAGJAMSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-N-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-butyl-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane-5-carboxamide
• 别名: (3R*,3aR*,7aR*)-N-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: 14.146975
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.2229899
• LogD (pH = 7.4): 2.6682308
• Log P: 2.8534756
• 摩尔折射率: 97.1874 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: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.2
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4