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

• ChemBase编号: 513095
• 分子式: C23H26F2N2O
• 平均质量: 384.4621464
• 单一同位素质量: 384.2013199
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)Cc1cc(OC)ccc1)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: COc1cccc(c1)CN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C23H26F2N2O/c1-28-17-5-2-4-15(12-17)13-27-14-19(18-6-3-7-20(24)21(18)25)23-22(27)16-8-10-26(23)11-9-16/h2-7,12,16,19,22-23H,8-11,13-14H2,1H3/t19-,22+,23+/m0/s1
• InChIKey: UDNWPPHATIVKCY-WWPVKYPJSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(3-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• IUPAC传统名: (2R,3R,6R)-3-(2,3-difluorophenyl)-5-[(3-methoxyphenyl)methyl]-1,5-diazatricyclo[5.2.2.0^2,^6]undecane
• 别名: (3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)-1-(3-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): 0.74354506
• LogD (pH = 7.4): 2.3757145
• Log P: 3.9793537
• 摩尔折射率: 106.545 cm^3
• 极化性: 40.945827 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