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

• ChemBase编号: 673857
• 分子式: C18H24F3NO3
• 平均质量: 359.3832696
• 单一同位素质量: 359.17082829
• SMILES: C(Oc1c(CCNC2CC3(OCC2)CCOCC3)cccc1)(F)(F)F
• Canonical SMILES: FC(Oc1ccccc1CCNC1CCOC2(C1)CCOCC2)(F)F
• InChI: InChI=1S/C18H24F3NO3/c19-18(20,21)25-16-4-2-1-3-14(16)5-9-22-15-6-10-24-17(13-15)7-11-23-12-8-17/h1-4,15,22H,5-13H2
• InChIKey: FXPZNHXEOMODCV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12651703
• LogD (pH = 7.4): 0.494403
• Log P: 3.0975084
• 摩尔折射率: 83.9719 cm^3
• 极化性: 33.747135 Å^3
• 极化表面积: 39.72 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: 3.06
• LOG S: -4.11
• 极化表面积: 39.72 Å^2
• 可自由旋转的化学键: 6