3-(quinolin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 659685
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: N1(C(=O)NC2(C1=O)CCNCC2)Cc1cc2c(nccc2)cc1
• Canonical SMILES: O=C1NC2(C(=O)N1Cc1ccc3c(c1)cccn3)CCNCC2
• InChI: InChI=1S/C17H18N4O2/c22-15-17(5-8-18-9-6-17)20-16(23)21(15)11-12-3-4-14-13(10-12)2-1-7-19-14/h1-4,7,10,18H,5-6,8-9,11H2,(H,20,23)
• InChIKey: AVFOHSHUWFZMFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(quinolin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-(quinolin-6-ylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-(6-quinolinylmethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.521303
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.728146
• LogD (pH = 7.4): -1.9949577
• Log P: 0.34627357
• 摩尔折射率: 84.6729 cm^3
• 极化性: 34.153988 Å^3
• 极化表面积: 74.33 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: 4
• 质子供体: 2
• Log P: 1.06
• LOG S: -2.37
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 2