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

• ChemBase编号: 408057
• 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)CCCc1cnccc1
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)C(F)(F)F)CCCc1cccnc1
• InChI: InChI=1S/C25H29F3N4O2/c1-2-32-23(34)31(13-5-8-19-7-4-12-29-17-19)22(33)24(32)10-14-30(15-11-24)18-20-6-3-9-21(16-20)25(26,27)28/h3-4,6-7,9,12,16-17H,2,5,8,10-11,13-15,18H2,1H3
• InChIKey: AHVSSAAZVULFAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-{[3-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-[3-(pyridin-3-yl)propyl]-8-{[3-(trifluoromethyl)phenyl]methyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-[3-(3-pyridinyl)propyl]-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): 1.0426825
• LogD (pH = 7.4): 2.8733358
• Log P: 3.451245
• 摩尔折射率: 123.477 cm^3
• 极化性: 46.46558 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: 3.22
• LOG S: -5.47
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 6