2-(dimethylamino)-8-[(2-ethylpyrimidin-4-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

• ChemBase编号: 777210
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: C1(=NC2(C(=O)N1)CCN(Cc1nc(ncc1)CC)CC2)N(C)C
• Canonical SMILES: CCc1nccc(n1)CN1CCC2(CC1)N=C(NC2=O)N(C)C
• InChI: InChI=1S/C16H24N6O/c1-4-13-17-8-5-12(18-13)11-22-9-6-16(7-10-22)14(23)19-15(20-16)21(2)3/h5,8H,4,6-7,9-11H2,1-3H3,(H,19,20,23)
• InChIKey: YUOYSCHMXNTCQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-8-[(2-ethylpyrimidin-4-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• IUPAC传统名: 2-(dimethylamino)-8-[(2-ethylpyrimidin-4-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one
• 别名: 2-(dimethylamino)-8-[(2-ethylpyrimidin-4-yl)methyl]-1,3,8-triazaspiro[4.5]dec-1-en-4-one

理论计算性质

JChem

• Acid pKa: 13.026809
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1086969
• LogD (pH = 7.4): 0.6025125
• Log P: 0.7808421
• 摩尔折射率: 88.7915 cm^3
• 极化性: 33.71218 Å^3
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.39
• LOG S: -2.48
• 极化表面积: 73.72 Å^2
• 可自由旋转的化学键: 4