(2R,3R,6R)-3-(2,3-difluorophenyl)-5-(1-ethyl-1H-pyrazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 671615
• 分子式: C21H24F2N4O
• 平均质量: 386.4382664
• 单一同位素质量: 386.19181785
• SMILES: N1(C(=O)c2cn(nc2)CC)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: CCn1ncc(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H24F2N4O/c1-2-26-11-14(10-24-26)21(28)27-12-16(15-4-3-5-17(22)18(15)23)20-19(27)13-6-8-25(20)9-7-13/h3-5,10-11,13,16,19-20H,2,6-9,12H2,1H3/t16-,19+,20+/m0/s1
• InChIKey: DEAWQMBXRCVNDG-PWIZWCRZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(1-ethyl-1H-pyrazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(1-ethylpyrazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]octahydro-4,7-ethanopyrrolo[3,2-b]pyridine

理论计算性质

Provided by Chembridge

• Log P: 1.88
• LOG S: -3.62
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0

JChem

• 摩尔折射率: 114.0629 cm^3
• 极化性: 38.46404 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
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.81054556
• LogD (pH = 7.4): 2.1446877
• Log P: 2.2782886