2-(3,5-dimethyl-1H-pyrazol-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: 728628
• 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)Cn1nc(cc1C)C
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H27FN4O/c1-14-11-15(2)27(24-14)13-20(28)26-12-19(16-3-5-18(23)6-4-16)22-21(26)17-7-9-25(22)10-8-17/h3-6,11,17,19,21-22H,7-10,12-13H2,1-2H3/t19-,21+,22+/m0/s1
• InChIKey: AUPLGEAHQBAPQF-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-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-(3,5-dimethylpyrazol-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-[(3,5-dimethyl-1H-pyrazol-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): -0.6069098
• LogD (pH = 7.4): 1.1659946
• Log P: 1.9301106
• 摩尔折射率: 117.6675 cm^3
• 极化性: 40.719524 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.82
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3