N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

• ChemBase编号: 684192
• 分子式: C17H27N5O2
• 平均质量: 333.42858
• 单一同位素质量: 333.21647513
• SMILES: N1(C(C(=O)NCCc2nc(nc(c2)O)C)CC2(C1)CCNCC2)C
• Canonical SMILES: CN1CC2(CC1C(=O)NCCc1cc(O)nc(n1)C)CCNCC2
• InChI: InChI=1S/C17H27N5O2/c1-12-20-13(9-15(23)21-12)3-6-19-16(24)14-10-17(11-22(14)2)4-7-18-8-5-17/h9,14,18H,3-8,10-11H2,1-2H3,(H,19,24)(H,20,21,23)
• InChIKey: FHUXAIOUJQDTHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide
• 别名: N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.191679
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -5.72235
• LogD (pH = 7.4): -3.3366058
• Log P: 0.3468098
• 摩尔折射率: 92.5507 cm^3
• 极化性: 35.823864 Å^3
• 极化表面积: 90.38 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: 6
• 质子供体: 3
• Log P: -1.86
• LOG S: -1.35
• 极化表面积: 90.38 Å^2
• 可自由旋转的化学键: 4