3-ethyl-1-(3-methylbutyl)-8-[3-(methylsulfanyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 532868
• 分子式: C18H33N3O2S
• 平均质量: 355.53852
• 单一同位素质量: 355.22934831
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCCSC)CCC(C)C)CC
• Canonical SMILES: CSCCCN1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)CC
• InChI: InChI=1S/C18H33N3O2S/c1-5-20-16(22)18(21(17(20)23)11-7-15(2)3)8-12-19(13-9-18)10-6-14-24-4/h15H,5-14H2,1-4H3
• InChIKey: FWXSGRUQXYAUQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-(3-methylbutyl)-8-[3-(methylsulfanyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-ethyl-1-(3-methylbutyl)-8-[3-(methylsulfanyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-ethyl-1-(3-methylbutyl)-8-[3-(methylthio)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.0888205
• LogD (pH = 7.4): 0.35514018
• Log P: 2.2280474
• 摩尔折射率: 101.3385 cm^3
• 极化性: 39.430065 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 2.54
• LOG S: -3.52
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5