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

• ChemBase编号: 396700
• 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(CC2)Cc1cc(C(F)(F)F)ccc1)CC(C)C)Cc1ncccc1
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)C(F)(F)F)Cc1ccccn1)C
• InChI: InChI=1S/C25H29F3N4O2/c1-18(2)15-32-23(34)31(17-21-8-3-4-11-29-21)22(33)24(32)9-12-30(13-10-24)16-19-6-5-7-20(14-19)25(26,27)28/h3-8,11,14,18H,9-10,12-13,15-17H2,1-2H3
• InChIKey: BBWKJNXJODWOGG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-8-{[3-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methylpropyl)-3-(pyridin-2-ylmethyl)-8-{[3-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-(2-pyridinylmethyl)-8-[3-(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): 1.3537911
• LogD (pH = 7.4): 3.110185
• Log P: 3.6869824
• 摩尔折射率: 122.5944 cm^3
• 极化性: 46.464348 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.44
• LOG S: -5.25
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5