5-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}thiophene-2-carboxylic acid

• ChemBase编号: 393015
• 分子式: C15H19NO4S
• 平均质量: 309.38066
• 单一同位素质量: 309.10347909
• SMILES: c1(sc(cc1)C(=O)O)C(=O)N1CCC2(OCCC2)CCC1
• Canonical SMILES: O=C(c1ccc(s1)C(=O)O)N1CCCC2(CC1)CCCO2
• InChI: InChI=1S/C15H19NO4S/c17-13(11-3-4-12(21-11)14(18)19)16-8-1-5-15(7-9-16)6-2-10-20-15/h3-4H,1-2,5-10H2,(H,18,19)
• InChIKey: LONKSQONLPETIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}thiophene-2-carboxylic acid
• IUPAC传统名: 5-{1-oxa-8-azaspiro[4.6]undecane-8-carbonyl}thiophene-2-carboxylic acid
• 别名: 5-(1-oxa-8-azaspiro[4.6]undec-8-ylcarbonyl)thiophene-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.2930984
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.40714782
• LogD (pH = 7.4): -1.6452969
• Log P: 1.7822568
• 摩尔折射率: 79.4107 cm^3
• 极化性: 30.094402 Å^3
• 极化表面积: 66.84 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: 1
• Log P: 1.59
• LOG S: -2.81
• 极化表面积: 66.84 Å^2
• 可自由旋转的化学键: 2