2-[1-(3-methylbutyl)-8-[1-(methylsulfanyl)propan-2-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

• ChemBase编号: 858741
• 分子式: C18H32N4O3S
• 平均质量: 384.53668
• 单一同位素质量: 384.2195119
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CSC)C)CCC(C)C)CC(=O)N
• Canonical SMILES: CSCC(N1CCC2(CC1)N(CCC(C)C)C(=O)N(C2=O)CC(=O)N)C
• InChI: InChI=1S/C18H32N4O3S/c1-13(2)5-8-22-17(25)21(11-15(19)23)16(24)18(22)6-9-20(10-7-18)14(3)12-26-4/h13-14H,5-12H2,1-4H3,(H2,19,23)
• InChIKey: NMVUIGVIFRSIPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbutyl)-8-[1-(methylsulfanyl)propan-2-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC传统名: 2-[1-(3-methylbutyl)-8-[1-(methylsulfanyl)propan-2-yl]-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• 别名: 2-{1-(3-methylbutyl)-8-[1-methyl-2-(methylthio)ethyl]-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.83008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.5236723
• LogD (pH = 7.4): -1.0029137
• Log P: 0.74298793
• 摩尔折射率: 104.2041 cm^3
• 极化性: 40.668938 Å^3
• 极化表面积: 86.95 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: 1
• Log P: 1.49
• LOG S: -2.14
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 6