butyl 2-(4-methylpiperazin-1-yl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylate

• ChemBase编号: 849104
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: C1(=NC2(C(=O)N1)CCN(C(=O)OCCCC)CC2)N1CCN(CC1)C
• Canonical SMILES: CCCCOC(=O)N1CCC2(CC1)N=C(NC2=O)N1CCN(CC1)C
• InChI: InChI=1S/C17H29N5O3/c1-3-4-13-25-16(24)22-7-5-17(6-8-22)14(23)18-15(19-17)21-11-9-20(2)10-12-21/h3-13H2,1-2H3,(H,18,19,23)
• InChIKey: GDUGNJKMWIEQSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.009135
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.683795
• LogD (pH = 7.4): 0.19990633
• Log P: 0.43135053
• 摩尔折射率: 94.604 cm^3
• 极化性: 36.406574 Å^3
• 极化表面积: 77.48 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.3
• LOG S: -2.87
• 极化表面积: 77.48 Å^2
• 可自由旋转的化学键: 5