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

• ChemBase编号: 399944
• 分子式: C20H26F3N3O2
• 平均质量: 397.4345496
• 单一同位素质量: 397.19771175
• SMILES: N1(C(=O)CCC2(C1)CCN(c1nc(C(F)(F)F)ccc1)CC2)CC1OCCC1
• Canonical SMILES: O=C1CCC2(CN1CC1CCCO1)CCN(CC2)c1cccc(n1)C(F)(F)F
• InChI: InChI=1S/C20H26F3N3O2/c21-20(22,23)16-4-1-5-17(24-16)25-10-8-19(9-11-25)7-6-18(27)26(14-19)13-15-3-2-12-28-15/h1,4-5,15H,2-3,6-14H2
• InChIKey: BEMZEUCBVMOODQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-ylmethyl)-9-[6-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(oxolan-2-ylmethyl)-9-[6-(trifluoromethyl)pyridin-2-yl]-2,9-diazaspiro[5.5]undecan-3-one
• 别名: 2-(tetrahydrofuran-2-ylmethyl)-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): 3.0240798
• LogD (pH = 7.4): 3.0248954
• Log P: 3.024906
• 摩尔折射率: 99.6617 cm^3
• 极化性: 37.19064 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.86
• LOG S: -4.54
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4