6-(5-methylthiophen-2-yl)-2-{2-oxa-7-azaspiro[4.5]decan-7-yl}pyridine-3-carboxylic acid

• ChemBase编号: 730857
• 分子式: C19H22N2O3S
• 平均质量: 358.45458
• 单一同位素质量: 358.13511357
• SMILES: c1(c(C(=O)O)ccc(n1)c1sc(cc1)C)N1CC2(COCC2)CCC1
• Canonical SMILES: Cc1ccc(s1)c1ccc(c(n1)N1CCCC2(C1)COCC2)C(=O)O
• InChI: InChI=1S/C19H22N2O3S/c1-13-3-6-16(25-13)15-5-4-14(18(22)23)17(20-15)21-9-2-7-19(11-21)8-10-24-12-19/h3-6H,2,7-12H2,1H3,(H,22,23)
• InChIKey: SMLCMGHQRZVKJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(5-methylthiophen-2-yl)-2-{2-oxa-7-azaspiro[4.5]decan-7-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 6-(5-methylthiophen-2-yl)-2-{2-oxa-7-azaspiro[4.5]decan-7-yl}pyridine-3-carboxylic acid
• 别名: 6-(5-methyl-2-thienyl)-2-(2-oxa-7-azaspiro[4.5]dec-7-yl)nicotinic acid

理论计算性质

JChem

• Acid pKa: 4.4491234
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7168758
• LogD (pH = 7.4): 1.0185416
• Log P: 3.6352842
• 摩尔折射率: 98.4158 cm^3
• 极化性: 38.24251 Å^3
• 极化表面积: 62.66 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: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -6.94
• 极化表面积: 62.66 Å^2
• 可自由旋转的化学键: 3