1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 679089
• 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)CCc1cn(nc1)C
• Canonical SMILES: Fc1ccc(cc1)[C@@H]1CN([C@H]2[C@@H]1N1CCC2CC1)C(=O)CCc1cnn(c1)C
• InChI: InChI=1S/C22H27FN4O/c1-25-13-15(12-24-25)2-7-20(28)27-14-19(16-3-5-18(23)6-4-16)22-21(27)17-8-10-26(22)11-9-17/h3-6,12-13,17,19,21-22H,2,7-11,14H2,1H3/t19-,21+,22+/m0/s1
• InChIKey: ALPKPLXNQLYOTO-KSEOMHKRSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(1-methyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(4-fluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-3-(1-methylpyrazol-4-yl)propan-1-one
• 别名: (3R*,3aR*,7aR*)-3-(4-fluorophenyl)-1-[3-(1-methyl-1H-pyrazol-4-yl)propanoyl]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): -0.3977121
• LogD (pH = 7.4): 1.3760477
• Log P: 2.2035127
• 摩尔折射率: 117.7503 cm^3
• 极化性: 40.795845 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: 2.47
• LOG S: -4.1
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4