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

• ChemBase编号: 453777
• 分子式: C26H31F3N4O2
• 平均质量: 488.5451496
• 单一同位素质量: 488.23991091
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(C(F)(F)F)cccc1)CC2)CCC(C)C)Cc1cnccc1
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccccc1C(F)(F)F)Cc1cccnc1)C
• InChI: InChI=1S/C26H31F3N4O2/c1-19(2)9-13-33-24(35)32(17-20-6-5-12-30-16-20)23(34)25(33)10-14-31(15-11-25)18-21-7-3-4-8-22(21)26(27,28)29/h3-8,12,16,19H,9-11,13-15,17-18H2,1-2H3
• InChIKey: ACOOPKSYIXYMJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-8-{[2-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(3-methylbutyl)-3-(pyridin-3-ylmethyl)-8-{[2-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(3-methylbutyl)-3-(3-pyridinylmethyl)-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): 1.4480125
• LogD (pH = 7.4): 3.2811286
• Log P: 3.9721253
• 摩尔折射率: 127.7946 cm^3
• 极化性: 48.291664 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: 3.97
• LOG S: -5.14
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6