1-ethyl-3-methyl-8-[1-(methylsulfanyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 570613
• 分子式: C14H25N3O2S
• 平均质量: 299.4322
• 单一同位素质量: 299.16674806
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)CC)C
• Canonical SMILES: CSCC(N1CCC2(CC1)N(CC)C(=O)N(C2=O)C)C
• InChI: InChI=1S/C14H25N3O2S/c1-5-17-13(19)15(3)12(18)14(17)6-8-16(9-7-14)11(2)10-20-4/h11H,5-10H2,1-4H3
• InChIKey: DKUFCEDXYALKCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-8-[1-(methylsulfanyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-methyl-8-[1-(methylsulfanyl)propan-2-yl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-methyl-8-[1-methyl-2-(methylthio)ethyl]-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): -2.4488235
• LogD (pH = 7.4): -0.92806506
• Log P: 0.81783706
• 摩尔折射率: 82.6237 cm^3
• 极化性: 32.076115 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.58
• LOG S: -2.04
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2