2-{2-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.02,6]undecan-5-yl]ethoxy}ethan-1-ol

• ChemBase编号: 488310
• 分子式: C19H26F2N2O2
• 平均质量: 352.4187464
• 单一同位素质量: 352.19623452
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)CCOCCO)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: OCCOCCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C19H26F2N2O2/c20-16-3-1-2-14(17(16)21)15-12-23(8-10-25-11-9-24)18-13-4-6-22(7-5-13)19(15)18/h1-3,13,15,18-19,24H,4-12H2/t15-,18+,19+/m0/s1
• InChIKey: LGCYXEDBWCLDIY-KFKAGJAMSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethoxy}ethan-1-ol
• IUPAC传统名: 2-{2-[(2R,3R,6R)-3-(2,3-difluorophenyl)-1,5-diazatricyclo[5.2.2.0^2,^6]undecan-5-yl]ethoxy}ethanol
• 别名: 2-{2-[(3R*,3aR*,7aR*)-3-(2,3-difluorophenyl)hexahydro-4,7-ethanopyrrolo[3,2-b]pyridin-1(2H)-yl]ethoxy}ethanol

理论计算性质

JChem

• Acid pKa: 15.121228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.3222003
• LogD (pH = 7.4): 0.43555495
• Log P: 1.6754742
• 摩尔折射率: 92.805 cm^3
• 极化性: 35.729847 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.22
• LOG S: -1.8
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6