2-{6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid

• ChemBase编号: 674543
• 分子式: C18H17N3O4S
• 平均质量: 371.41028
• 单一同位素质量: 371.09397704
• SMILES: c1(c(C(=O)O)ccc(n1)c1sc(cc1)C)N1CC2(C(=O)NC(=O)C2)CC1
• Canonical SMILES: O=C1NC(=O)C2(C1)CCN(C2)c1nc(ccc1C(=O)O)c1ccc(s1)C
• InChI: InChI=1S/C18H17N3O4S/c1-10-2-5-13(26-10)12-4-3-11(16(23)24)15(19-12)21-7-6-18(9-21)8-14(22)20-17(18)25/h2-5H,6-9H2,1H3,(H,23,24)(H,20,22,25)
• InChIKey: CHDKYVMEIVMYCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid
• IUPAC传统名: 2-{6,8-dioxo-2,7-diazaspiro[4.4]nonan-2-yl}-6-(5-methylthiophen-2-yl)pyridine-3-carboxylic acid
• 别名: 2-(6,8-dioxo-2,7-diazaspiro[4.4]non-2-yl)-6-(5-methyl-2-thienyl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 4.4461055
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.1029253
• LogD (pH = 7.4): -0.5958995
• Log P: 2.0236256
• 摩尔折射率: 95.7485 cm^3
• 极化性: 37.043858 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.32
• LOG S: -5.09
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 3