5-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}thiophene-2-carboxylic acid

• ChemBase编号: 641239
• 分子式: C16H21NO5S
• 平均质量: 339.40664
• 单一同位素质量: 339.11404378
• SMILES: c1(sc(cc1)C(=O)O)C(=O)N1CCC2(CC1)OCCCC2OC
• Canonical SMILES: COC1CCCOC21CCN(CC2)C(=O)c1ccc(s1)C(=O)O
• InChI: InChI=1S/C16H21NO5S/c1-21-13-3-2-10-22-16(13)6-8-17(9-7-16)14(18)11-4-5-12(23-11)15(19)20/h4-5,13H,2-3,6-10H2,1H3,(H,19,20)
• InChIKey: PFHYOQZHKIGKMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{5-methoxy-1-oxa-9-azaspiro[5.5]undecane-9-carbonyl}thiophene-2-carboxylic acid
• 别名: 5-[(5-methoxy-1-oxa-9-azaspiro[5.5]undec-9-yl)carbonyl]thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2930954
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.91172105
• LogD (pH = 7.4): -2.1498685
• Log P: 1.2776858
• 摩尔折射率: 85.4798 cm^3
• 极化性: 32.663113 Å^3
• 极化表面积: 76.07 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: 1
• Log P: 1.58
• LOG S: -3.02
• 极化表面积: 76.07 Å^2
• 可自由旋转的化学键: 3