(2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(2-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.02,6]undecane

• ChemBase编号: 680886
• 分子式: C23H26F2N2O
• 平均质量: 384.4621464
• 单一同位素质量: 384.2013199
• SMILES: N1(C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1c(c(F)ccc1)F)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C23H26F2N2O/c1-28-20-8-3-2-5-16(20)13-27-14-18(17-6-4-7-19(24)21(17)25)23-22(27)15-9-11-26(23)12-10-15/h2-8,15,18,22-23H,9-14H2,1H3/t18-,22+,23+/m0/s1
• InChIKey: NYSCXAZAYDYCMV-CDNPAEQRSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(2-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(2-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-(2-methoxybenzyl)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): 0.81933385
• LogD (pH = 7.4): 2.5012858
• Log P: 3.9793537
• 摩尔折射率: 106.545 cm^3
• 极化性: 40.946033 Å^3
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.6
• LOG S: -4.07
• 极化表面积: 15.71 Å^2
• 可自由旋转的化学键: 4