2-(2-methoxyethyl)-9-[6-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 794881
• 分子式: C18H24F3N3O2
• 平均质量: 371.3972696
• 单一同位素质量: 371.18206168
• SMILES: n1c(N2CCC3(CN(C(=O)CC3)CCOC)CC2)cccc1C(F)(F)F
• Canonical SMILES: COCCN1CC2(CCN(CC2)c2cccc(n2)C(F)(F)F)CCC1=O
• InChI: InChI=1S/C18H24F3N3O2/c1-26-12-11-24-13-17(6-5-16(24)25)7-9-23(10-8-17)15-4-2-3-14(22-15)18(19,20)21/h2-4H,5-13H2,1H3
• InChIKey: ZXGGFFQXCGHNRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methoxyethyl)-9-[6-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-methoxyethyl)-9-[6-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-methoxyethyl)-9-[6-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5585153
• LogD (pH = 7.4): 2.559331
• Log P: 2.5593414
• 摩尔折射率: 92.4505 cm^3
• 极化性: 34.257942 Å^3
• 极化表面积: 45.67 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: 0
• Log P: 2.87
• LOG S: -4.36
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 5