(2R,3R,6R)-3-(2,3-difluorophenyl)-5-(6-methoxypyrimidin-4-yl)-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 659306
• 分子式: C20H22F2N4O
• 平均质量: 372.4116864
• 单一同位素质量: 372.17616778
• SMILES: N1([C@H]2[C@@H]([C@@H](C1)c1c(c(F)ccc1)F)N1CCC2CC1)c1cc(ncn1)OC
• Canonical SMILES: COc1ncnc(c1)N1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C20H22F2N4O/c1-27-17-9-16(23-11-24-17)26-10-14(13-3-2-4-15(21)18(13)22)20-19(26)12-5-7-25(20)8-6-12/h2-4,9,11-12,14,19-20H,5-8,10H2,1H3/t14-,19+,20+/m0/s1
• InChIKey: LYRPBYCXGMQBNW-VHKYSDTDSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3837525
• LogD (pH = 7.4): 3.0484328
• Log P: 3.4114053
• 摩尔折射率: 99.7222 cm^3
• 极化性: 36.999695 Å^3
• 极化表面积: 41.49 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.74
• 极化表面积: 41.49 Å^2