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

• ChemBase编号: 448429
• 分子式: C16H29N3O2S
• 平均质量: 327.48536
• 单一同位素质量: 327.19804818
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CCCSC)CC(C)C)C
• Canonical SMILES: CSCCCN1CCC2(CC1)N(CC(C)C)C(=O)N(C2=O)C
• InChI: InChI=1S/C16H29N3O2S/c1-13(2)12-19-15(21)17(3)14(20)16(19)6-9-18(10-7-16)8-5-11-22-4/h13H,5-12H2,1-4H3
• InChIKey: ISKRDGLTEINDML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-(2-methylpropyl)-8-[3-(methylsulfanyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-methyl-1-(2-methylpropyl)-8-[3-(methylsulfanyl)propyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-isobutyl-3-methyl-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): -1.8122433
• LogD (pH = 7.4): -0.3682827
• Log P: 1.5046245
• 摩尔折射率: 91.9119 cm^3
• 极化性: 35.75133 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -2.5
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4