1-methyl-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 330561
• 分子式: C14H17N7O2
• 平均质量: 315.33048
• 单一同位素质量: 315.14437282
• SMILES: N1(C(=O)N(C2(C1=O)CCNCC2)C)Cc1nc2n(n1)cccn2
• Canonical SMILES: O=C1N(Cc2nc3n(n2)cccn3)C(=O)C2(N1C)CCNCC2
• InChI: InChI=1S/C14H17N7O2/c1-19-13(23)20(11(22)14(19)3-6-15-7-4-14)9-10-17-12-16-5-2-8-21(12)18-10/h2,5,8,15H,3-4,6-7,9H2,1H3
• InChIKey: OEUSZESCQUEOKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-methyl-3-{[1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl}-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-methyl-3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.8839414
• LogD (pH = 7.4): -3.0880551
• Log P: -0.5450071
• 摩尔折射率: 92.7059 cm^3
• 极化性: 30.675661 Å^3
• 极化表面积: 95.73 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: 6
• 质子供体: 1
• Log P: -1.21
• LOG S: -1.78
• 极化表面积: 95.73 Å^2
• 可自由旋转的化学键: 2