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

• ChemBase编号: 760159
• 分子式: C14H19N5O2
• 平均质量: 289.33296
• 单一同位素质量: 289.15387487
• SMILES: N1(C(=O)N(C2(C1=O)CCN(c1ncc(cn1)C)CC2)C)C
• Canonical SMILES: Cc1cnc(nc1)N1CCC2(CC1)N(C)C(=O)N(C2=O)C
• InChI: InChI=1S/C14H19N5O2/c1-10-8-15-12(16-9-10)19-6-4-14(5-7-19)11(20)17(2)13(21)18(14)3/h8-9H,4-7H2,1-3H3
• InChIKey: ADVZJFAWOPZKMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4103913
• LogD (pH = 7.4): 0.41188315
• Log P: 0.4119022
• 摩尔折射率: 78.4804 cm^3
• 极化性: 29.038963 Å^3
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.72
• LOG S: -1.93
• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 1