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

• ChemBase编号: 820372
• 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)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: CCn1ccc(n1)C(=O)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C21H24F2N4O/c1-2-26-8-5-18(24-26)21(28)27-12-17(14-9-15(22)11-16(23)10-14)20-19(27)13-3-6-25(20)7-4-13/h5,8-11,13,17,19-20H,2-4,6-7,12H2,1H3/t17-,19+,20+/m0/s1
• InChIKey: NAJOVTPFCAIDBO-DFQSSKMNSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(1-ethyl-1H-pyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(3,5-difluorophenyl)-5-(1-ethylpyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-[(1-ethyl-1H-pyrazol-3-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): 1.2213086
• LogD (pH = 7.4): 2.5372815
• Log P: 2.6641388
• 摩尔折射率: 113.6909 cm^3
• 极化性: 38.4702 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: 1.39
• LOG S: -3.2
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3