N-hexyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide

• ChemBase编号: 585707
• 分子式: C19H34N6O2
• 平均质量: 378.51226
• 单一同位素质量: 378.27432436
• SMILES: C1(=NC2(C(=O)N1)CCN(C(=O)NCCCCCC)CC2)N1CCN(CC1)C
• Canonical SMILES: CCCCCCNC(=O)N1CCC2(CC1)N=C(NC2=O)N1CCN(CC1)C
• InChI: InChI=1S/C19H34N6O2/c1-3-4-5-6-9-20-18(27)25-10-7-19(8-11-25)16(26)21-17(22-19)24-14-12-23(2)13-15-24/h3-15H2,1-2H3,(H,20,27)(H,21,22,26)
• InChIKey: MVWUIBGKYHUIRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-hexyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
• IUPAC传统名: N-hexyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
• 别名: N-hexyl-2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide

理论计算性质

JChem

• Acid pKa: 13.0069
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.536357
• LogD (pH = 7.4): 0.3595225
• Log P: 0.59132725
• 摩尔折射率: 105.7558 cm^3
• 极化性: 40.5053 Å^3
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.11
• LOG S: -2.91
• 极化表面积: 80.28 Å^2
• 可自由旋转的化学键: 6