2-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-N-(2-methylbutan-2-yl)acetamide

• ChemBase编号: 352846
• 分子式: C22H32FN3O
• 平均质量: 373.5073832
• 单一同位素质量: 373.25294088
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)CC(=O)NC(CC)(C)C
• Canonical SMILES: CCC(NC(=O)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F)(C)C
• InChI: InChI=1S/C22H32FN3O/c1-4-22(2,3)24-19(27)14-26-13-18(15-5-7-17(23)8-6-15)21-20(26)16-9-11-25(21)12-10-16/h5-8,16,18,20-21H,4,9-14H2,1-3H3,(H,24,27)/t18-,20+,21+/m0/s1
• InChIKey: GKVDYSPVKSOGJO-CEWLAPEOSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-N-(2-methylbutan-2-yl)acetamide
• IUPAC传统名: 2-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-N-(2-methylbutan-2-yl)acetamide
• 别名: N-(1,1-dimethylpropyl)-2-[(3R*,3aR*,7aR*)-3-(4-fluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.98441
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.38359508
• LogD (pH = 7.4): 1.3603388
• Log P: 2.7410486
• 摩尔折射率: 106.3859 cm^3
• 极化性: 41.43835 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.99
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5