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

• ChemBase编号: 466047
• 分子式: C22H23F3N4O2
• 平均质量: 432.4388296
• 单一同位素质量: 432.17731066
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(C(F)(F)F)cccc1)CC2)C)Cc1cnccc1
• Canonical SMILES: O=C1N(Cc2cccnc2)C(=O)C2(N1C)CCN(CC2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C22H23F3N4O2/c1-27-20(31)29(14-16-5-4-10-26-13-16)19(30)21(27)8-11-28(12-9-21)15-17-6-2-3-7-18(17)22(23,24)25/h2-7,10,13H,8-9,11-12,14-15H2,1H3
• InChIKey: VMJMXRGKNQRGLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(pyridin-3-ylmethyl)-8-{[2-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-(pyridin-3-ylmethyl)-8-{[2-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-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): -0.17761527
• LogD (pH = 7.4): 1.657261
• Log P: 2.3612072
• 摩尔折射率: 109.3724 cm^3
• 极化性: 40.987175 Å^3
• 极化表面积: 56.75 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: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.73
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 4