1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-{[2-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 676862
• 分子式: C25H29F3N4O2
• 平均质量: 474.5185696
• 单一同位素质量: 474.22426085
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(C(F)(F)F)cccc1)CC2)CC)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccc1C(F)(F)F)CCCc1cccnc1
• InChI: InChI=1S/C25H29F3N4O2/c1-2-32-23(34)31(14-6-8-19-7-5-13-29-17-19)22(33)24(32)11-15-30(16-12-24)18-20-9-3-4-10-21(20)25(26,27)28/h3-5,7,9-10,13,17H,2,6,8,11-12,14-16,18H2,1H3
• InChIKey: VWQFRPZQNMWNPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-{[2-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-{[2-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-[3-(3-pyridinyl)propyl]-8-[2-(trifluoromethyl)benzyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.90640885
• LogD (pH = 7.4): 2.7599182
• Log P: 3.451245
• 摩尔折射率: 123.477 cm^3
• 极化性: 46.465588 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.22
• LOG S: -5.05
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6