3-[8-(5-ethylthiophene-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]propanoic acid

• ChemBase编号: 540956
• 分子式: C17H22N2O5S
• 平均质量: 366.43198
• 单一同位素质量: 366.12494281
• SMILES: c1(C(=O)N2CCC3(OC(=O)N(C3)CCC(=O)O)CC2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCC2(CC1)OC(=O)N(C2)CCC(=O)O
• InChI: InChI=1S/C17H22N2O5S/c1-2-13-9-12(10-25-13)15(22)18-7-4-17(5-8-18)11-19(16(23)24-17)6-3-14(20)21/h9-10H,2-8,11H2,1H3,(H,20,21)
• InChIKey: QTENLDAHHLOITH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[8-(5-ethylthiophene-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]propanoic acid
• IUPAC传统名: 3-[8-(5-ethylthiophene-3-carbonyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-3-yl]propanoic acid
• 别名: 3-{8-[(5-ethyl-3-thienyl)carbonyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]dec-3-yl}propanoic acid

理论计算性质

JChem

• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 4.215645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17844911
• LogD (pH = 7.4): -1.5404106
• Log P: 1.482341
• 摩尔折射率: 91.6664 cm^3
• 极化性: 34.967808 Å^3

Provided by Chembridge

• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.23