N-(1-{2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl}-3-methyl-1-oxobutan-2-yl)acetamide

• ChemBase编号: 330607
• 分子式: C18H30N4O3
• 平均质量: 350.4558
• 单一同位素质量: 350.23179084
• SMILES: C12(N=C(NC1=O)CCCC)CCN(C(=O)C(NC(=O)C)C(C)C)CC2
• Canonical SMILES: CCCCC1=NC2(C(=O)N1)CCN(CC2)C(=O)C(C(C)C)NC(=O)C
• InChI: InChI=1S/C18H30N4O3/c1-5-6-7-14-20-17(25)18(21-14)8-10-22(11-9-18)16(24)15(12(2)3)19-13(4)23/h12,15H,5-11H2,1-4H3,(H,19,23)(H,20,21,25)
• InChIKey: CTVSCTIYTNRZTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl}-3-methyl-1-oxobutan-2-yl)acetamide
• IUPAC传统名: N-(1-{2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl}-3-methyl-1-oxobutan-2-yl)acetamide
• 别名: N-{1-[(2-butyl-4-oxo-1,3,8-triazaspiro[4.5]dec-1-en-8-yl)carbonyl]-2-methylpropyl}acetamide

理论计算性质

JChem

• Log P: 0.3184836
• 摩尔折射率: 94.3105 cm^3
• 极化性: 36.815685 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.562364
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30135924
• LogD (pH = 7.4): 0.3182611

Provided by Chembridge

• Log P: -1.36
• LOG S: -1.9
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 2