N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,9-dioxaspiro[5.5]undecan-4-amine

• ChemBase编号: 708551
• 分子式: C18H24F3NO2
• 平均质量: 343.3838696
• 单一同位素质量: 343.17591367
• SMILES: C(c1cc(CCNC2CC3(OCC2)CCOCC3)ccc1)(F)(F)F
• Canonical SMILES: FC(c1cccc(c1)CCNC1CCOC2(C1)CCOCC2)(F)F
• InChI: InChI=1S/C18H24F3NO2/c19-18(20,21)15-3-1-2-14(12-15)4-8-22-16-5-9-24-17(13-16)6-10-23-11-7-17/h1-3,12,16,22H,4-11,13H2
• InChIKey: RTLNTFBSFXTGLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• IUPAC传统名: N-{2-[3-(trifluoromethyl)phenyl]ethyl}-1,9-dioxaspiro[5.5]undecan-4-amine
• 别名: 1,9-dioxaspiro[5.5]undec-4-yl{2-[3-(trifluoromethyl)phenyl]ethyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.68355244
• LogD (pH = 7.4): -0.13659468
• Log P: 2.5442452
• 摩尔折射率: 86.8753 cm^3
• 极化性: 32.99307 Å^3
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.92
• 极化表面积: 30.49 Å^2
• 可自由旋转的化学键: 5