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

• ChemBase编号: 493663
• 分子式: C17H22F2N2O
• 平均质量: 308.3661864
• 单一同位素质量: 308.17001977
• SMILES: [C@@H]1([C@@H]2[C@H](N(C1)CCO)C1CCN2CC1)c1c(c(F)ccc1)F
• Canonical SMILES: OCCN1C[C@H]([C@@H]2[C@H]1C1CCN2CC1)c1cccc(c1F)F
• InChI: InChI=1S/C17H22F2N2O/c18-14-3-1-2-12(15(14)19)13-10-21(8-9-22)16-11-4-6-20(7-5-11)17(13)16/h1-3,11,13,16-17,22H,4-10H2/t13-,16+,17+/m0/s1
• InChIKey: PFNMQGKZKUQBNU-IAOVAPTHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.592549
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2485061
• LogD (pH = 7.4): 0.51662683
• Log P: 1.7224498
• 摩尔折射率: 81.7615 cm^3
• 极化性: 31.338667 Å^3
• 极化表面积: 26.71 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: 1
• Log P: 1.92
• LOG S: -2.08
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 3