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

• ChemBase编号: 550125
• 分子式: C18H32N4O3
• 平均质量: 352.47168
• 单一同位素质量: 352.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)C)CCC(C)C)CC(=O)N
• Canonical SMILES: CC(CCN1C(=O)N(C(=O)C21CCN(CC2)CC(C)C)CC(=O)N)C
• InChI: InChI=1S/C18H32N4O3/c1-13(2)5-8-22-17(25)21(12-15(19)23)16(24)18(22)6-9-20(10-7-18)11-14(3)4/h13-14H,5-12H2,1-4H3,(H2,19,23)
• InChIKey: OYHKNLRAKHMWHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(3-methylbutyl)-8-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC传统名: 2-[1-(3-methylbutyl)-8-(2-methylpropyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• 别名: 2-[8-isobutyl-1-(3-methylbutyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.905063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6083672
• LogD (pH = 7.4): -1.3281239
• Log P: 0.7783469
• 摩尔折射率: 96.4036 cm^3
• 极化性: 37.60365 Å^3
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -1.85
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 5