(1R,2R,6S,7S)-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 599905
• 分子式: C14H14ClF3N2O
• 平均质量: 318.7219696
• 单一同位素质量: 318.07467542
• SMILES: N1(c2ncc(C(F)(F)F)cc2Cl)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: Clc1cc(cnc1N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)C(F)(F)F
• InChI: InChI=1S/C14H14ClF3N2O/c15-10-3-7(14(16,17)18)4-19-13(10)20-5-8-9(6-20)12-2-1-11(8)21-12/h3-4,8-9,11-12H,1-2,5-6H2/t8-,9+,11+,12-
• InChIKey: PIQGAROZZBILPZ-CDJYRKNRSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]-10-oxa-4-azatricyclo[5.2.1.0~2,6~]decane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9679449
• LogD (pH = 7.4): 2.9724448
• Log P: 2.9725025
• 摩尔折射率: 72.937 cm^3
• 极化性: 26.970171 Å^3
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.83
• LOG S: -4.79
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 2