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

• ChemBase编号: 842666
• 分子式: C21H24F2N4O
• 平均质量: 386.4382664
• 单一同位素质量: 386.19181785
• SMILES: N1(C(=O)c2nn(cc2)CC)[C@H]2[C@@H]([C@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C21H24F2N4O/c1-2-26-11-8-17(24-26)21(28)27-12-15(14-4-3-5-16(22)18(14)23)20-19(27)13-6-9-25(20)10-7-13/h3-5,8,11,13,15,19-20H,2,6-7,9-10,12H2,1H3/t15-,19-,20-/m1/s1
• InChIKey: BTLLQYMGTGTRIF-CDHQVMDDSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-(1-ethyl-1H-pyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(2,3-difluorophenyl)-5-(1-ethylpyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (2R*,3S*,6R*)-3-(2,3-difluorophenyl)-5-[(1-ethyl-1H-pyrazol-3-yl)carbonyl]-1,5-diazatricyclo[5.2.2.0~2,6~]undecane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2477177
• LogD (pH = 7.4): 2.5441213
• Log P: 2.6641388
• 摩尔折射率: 113.6909 cm^3
• 极化性: 38.468006 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: 1.26
• LOG S: -3.09
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3