(1R,2R,6S,7S)-4-[8-(trifluoromethyl)quinolin-4-yl]-10-oxa-4-azatricyclo[5.2.1.02,6]decane

• ChemBase编号: 745418
• 分子式: C18H17F3N2O
• 平均质量: 334.3355896
• 单一同位素质量: 334.12929783
• SMILES: N1(c2c3c(c(C(F)(F)F)ccc3)ncc2)C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1
• Canonical SMILES: FC(c1cccc2c1nccc2N1C[C@@H]2[C@H](C1)[C@@H]1O[C@H]2CC1)(F)F
• InChI: InChI=1S/C18H17F3N2O/c19-18(20,21)13-3-1-2-10-14(6-7-22-17(10)13)23-8-11-12(9-23)16-5-4-15(11)24-16/h1-3,6-7,11-12,15-16H,4-5,8-9H2/t11-,12+,15+,16-
• InChIKey: GIHJPUHLTPHYOV-CRJCFHLZSA-N

名称和登记号

名称

• IUPAC标准名: (1R,2R,6S,7S)-4-[8-(trifluoromethyl)quinolin-4-yl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC传统名: (1R,2R,6S,7S)-4-[8-(trifluoromethyl)quinolin-4-yl]-10-oxa-4-azatricyclo[5.2.1.0^2,^6]decane
• 别名: (1R*,2R*,6S*,7S*)-4-[8-(trifluoromethyl)-4-quinolinyl]-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): 2.2017937
• LogD (pH = 7.4): 3.085929
• Log P: 3.1493273
• 摩尔折射率: 83.8969 cm^3
• 极化性: 32.293926 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: 2.49
• LOG S: -3.76
• 极化表面积: 25.36 Å^2
• 可自由旋转的化学键: 2