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

• ChemBase编号: 380449
• 分子式: C21H24F2N4O
• 平均质量: 386.4382664
• 单一同位素质量: 386.19181785
• SMILES: N1(C(=O)c2n(ncc2)CC)[C@H]2[C@@H]([C@H](C1)c1cc(cc(c1)F)F)N1CCC2CC1
• Canonical SMILES: CCn1nccc1C(=O)N1C[C@@H]([C@@H]2[C@H]1C1CCN2CC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C21H24F2N4O/c1-2-27-18(3-6-24-27)21(28)26-12-17(14-9-15(22)11-16(23)10-14)20-19(26)13-4-7-25(20)8-5-13/h3,6,9-11,13,17,19-20H,2,4-5,7-8,12H2,1H3/t17-,19-,20-/m1/s1
• InChIKey: MULJWKOHTKKVOL-MISYRCLQSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(1-ethyl-1H-pyrazole-5-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3S,6R)-3-(3,5-difluorophenyl)-5-(2-ethylpyrazole-3-carbonyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3S*,3aR*,7aR*)-3-(3,5-difluorophenyl)-1-[(1-ethyl-1H-pyrazol-5-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): 0.68718594
• LogD (pH = 7.4): 2.0522451
• Log P: 2.1982896
• 摩尔折射率: 113.9404 cm^3
• 极化性: 38.467793 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