N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

• ChemBase编号: 541912
• 分子式: C20H30N4O3
• 平均质量: 374.4772
• 单一同位素质量: 374.23179084
• SMILES: C1(C2(OC(=O)C1)CCCC2)C(=O)NCCNc1nc(nc(c1)C)CCCC
• Canonical SMILES: CCCCc1nc(NCCNC(=O)C2CC(=O)OC32CCCC3)cc(n1)C
• InChI: InChI=1S/C20H30N4O3/c1-3-4-7-16-23-14(2)12-17(24-16)21-10-11-22-19(26)15-13-18(25)27-20(15)8-5-6-9-20/h12,15H,3-11,13H2,1-2H3,(H,22,26)(H,21,23,24)
• InChIKey: PVHSHXRSYRPEOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• IUPAC传统名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide
• 别名: N-{2-[(2-butyl-6-methylpyrimidin-4-yl)amino]ethyl}-2-oxo-1-oxaspiro[4.4]nonane-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.230565
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.90538687
• LogD (pH = 7.4): 2.143147
• Log P: 2.2632256
• 摩尔折射率: 103.7211 cm^3
• 极化性: 39.52973 Å^3
• 极化表面积: 93.21 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: 5
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.62
• 极化表面积: 93.21 Å^2
• 可自由旋转的化学键: 8