8-(5-acetyl-4-methylpyrimidin-2-yl)-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 763193
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: N1(C(=O)N(C2(C1=O)CCN(c1nc(c(cn1)C(=O)C)C)CC2)C)C
• Canonical SMILES: O=C1N(C)C(=O)C2(N1C)CCN(CC2)c1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C16H21N5O3/c1-10-12(11(2)22)9-17-14(18-10)21-7-5-16(6-8-21)13(23)19(3)15(24)20(16)4/h9H,5-8H2,1-4H3
• InChIKey: PRSLHTBEVHUJJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-acetyl-4-methylpyrimidin-2-yl)-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(5-acetyl-4-methylpyrimidin-2-yl)-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(5-acetyl-4-methylpyrimidin-2-yl)-1,3-dimethyl-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.755728
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.41384026
• LogD (pH = 7.4): -0.41251838
• Log P: -0.4125015
• 摩尔折射率: 88.4335 cm^3
• 极化性: 32.805347 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.38
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 2