2-(2-ethyl-1H-imidazol-1-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethan-1-one

• ChemBase编号: 406667
• 分子式: C22H27FN4O
• 平均质量: 382.4743832
• 单一同位素质量: 382.21688972
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1ccc(cc1)F)N1CCC2CC1)C(=O)Cn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CC(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1ccc(cc1)F
• InChI: InChI=1S/C22H27FN4O/c1-2-19-24-9-12-26(19)14-20(28)27-13-18(15-3-5-17(23)6-4-15)22-21(27)16-7-10-25(22)11-8-16/h3-6,9,12,16,18,21-22H,2,7-8,10-11,13-14H2,1H3/t18-,21+,22+/m0/s1
• InChIKey: QZMZDWVWFYGYDH-VLCRHTCISA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-1H-imidazol-1-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethan-1-one
• IUPAC传统名: 2-(2-ethylimidazol-1-yl)-1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethanone
• 别名: (3R*,3aR*,7aR*)-1-[(2-ethyl-1H-imidazol-1-yl)acetyl]-3-(4-fluorophenyl)octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.4168239
• LogD (pH = 7.4): 1.1607827
• Log P: 2.1001256
• 摩尔折射率: 105.942 cm^3
• 极化性: 40.805134 Å^3
• 极化表面积: 41.37 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: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -4.23
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4