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

• ChemBase编号: 818675
• 分子式: C21H24F2N4O
• 平均质量: 386.4382664
• 单一同位素质量: 386.19181785
• SMILES: N1(C(=O)c2c(nn(c2)C)C)[C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1
• Canonical SMILES: Cn1nc(c(c1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F)C
• InChI: InChI=1S/C21H24F2N4O/c1-12-15(10-25(2)24-12)21(28)27-11-16(14-4-3-5-17(22)18(14)23)20-19(27)13-6-8-26(20)9-7-13/h3-5,10,13,16,19-20H,6-9,11H2,1-2H3/t16-,19+,20+/m0/s1
• InChIKey: BEMANPUIQPUARC-PWIZWCRZSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-(1,3-dimethyl-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-(1,3-dimethylpyrazole-4-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-[(1,3-dimethyl-1H-pyrazol-4-yl)carbonyl]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): 0.58564323
• LogD (pH = 7.4): 1.9194185
• Log P: 2.0528507
• 摩尔折射率: 113.9058 cm^3
• 极化性: 38.387684 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.81
• LOG S: -3.56
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 2