1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-8-(4,4,4-trifluorobutan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 315099
• 分子式: C23H33F3N4O2
• 平均质量: 454.5289296
• 单一同位素质量: 454.25556098
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C(CC(F)(F)F)C)CC2)CC(C)C)CCCc1cnccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)C(CC(F)(F)F)C)CCCc1cccnc1)C
• InChI: InChI=1S/C23H33F3N4O2/c1-17(2)16-30-21(32)29(11-5-7-19-6-4-10-27-15-19)20(31)22(30)8-12-28(13-9-22)18(3)14-23(24,25)26/h4,6,10,15,17-18H,5,7-9,11-14,16H2,1-3H3
• InChIKey: XFEBZWXWTPRING-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-8-(4,4,4-trifluorobutan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methylpropyl)-3-[3-(pyridin-3-yl)propyl]-8-(4,4,4-trifluorobutan-2-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-[3-(3-pyridinyl)propyl]-8-(3,3,3-trifluoro-1-methylpropyl)-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): 0.17081405
• LogD (pH = 7.4): 2.0513682
• Log P: 3.078404
• 摩尔折射率: 116.207 cm^3
• 极化性: 44.29261 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.08
• LOG S: -4.42
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7