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

• ChemBase编号: 767705
• 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)C(Cc1cc(C(F)(F)F)ccc1)C)CC)Cc1ncccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)C(Cc1cccc(c1)C(F)(F)F)C)Cc1ccccn1
• InChI: InChI=1S/C25H29F3N4O2/c1-3-32-23(34)31(17-21-9-4-5-12-29-21)22(33)24(32)10-13-30(14-11-24)18(2)15-19-7-6-8-20(16-19)25(26,27)28/h4-9,12,16,18H,3,10-11,13-15,17H2,1-2H3
• InChIKey: OVFCICFHOQONRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-(pyridin-2-ylmethyl)-8-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-(pyridin-2-ylmethyl)-8-{1-[3-(trifluoromethyl)phenyl]propan-2-yl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-{1-methyl-2-[3-(trifluoromethyl)phenyl]ethyl}-3-(2-pyridinylmethyl)-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): 0.23350862
• LogD (pH = 7.4): 1.7870072
• Log P: 3.5047233
• 摩尔折射率: 122.7726 cm^3
• 极化性: 46.39382 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: 2.96
• LOG S: -4.88
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5