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

• ChemBase编号: 559162
• 分子式: C21H24F2N4O
• 平均质量: 386.4382664
• 单一同位素质量: 386.19181785
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)C(=O)Cn1nccc1C
• Canonical SMILES: O=C(N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)Cn1nccc1C
• InChI: InChI=1S/C21H24F2N4O/c1-13-5-8-24-27(13)12-18(28)26-11-16(15-3-2-4-17(22)19(15)23)21-20(26)14-6-9-25(21)10-7-14/h2-5,8,14,16,20-21H,6-7,9-12H2,1H3/t16-,20+,21+/m0/s1
• InChIKey: KIKMBKWDEPBJPR-ZLGUVYLKSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(5-methyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]-2-(5-methylpyrazol-1-yl)ethanone
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-[(5-methyl-1H-pyrazol-1-yl)acetyl]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): 0.34356025
• LogD (pH = 7.4): 1.7677578
• Log P: 1.9414423
• 摩尔折射率: 113.2924 cm^3
• 极化性: 38.66754 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: 2.81
• LOG S: -4.42
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3