1-methyl-3-(pyrimidin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 671701
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)C)Cc1ncccn1
• Canonical SMILES: O=C1N(Cc2ncccn2)C(=O)C2(N1C)CCNCC2
• InChI: InChI=1S/C13H17N5O2/c1-17-12(20)18(9-10-15-5-2-6-16-10)11(19)13(17)3-7-14-8-4-13/h2,5-6,14H,3-4,7-9H2,1H3
• InChIKey: RRZWMKWRITXKOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-(pyrimidin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-(pyrimidin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-3-(pyrimidin-2-ylmethyl)-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: 1
• LogD (pH = 5.5): -4.2312574
• LogD (pH = 7.4): -3.4353664
• Log P: -0.8923182
• 摩尔折射率: 71.8233 cm^3
• 极化性: 27.650854 Å^3
• 极化表面积: 78.43 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: 1
• Log P: -0.83
• LOG S: -1.81
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 2