2-(4-ethyl-5-methylthiophene-3-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 391060
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCO)CC2)c(c(sc1)C)CC
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1csc(c1CC)C
• InChI: InChI=1S/C18H26N2O3S/c1-3-14-13(2)24-11-15(14)16(22)20-8-6-18(12-20)5-4-7-19(9-10-21)17(18)23/h11,21H,3-10,12H2,1-2H3
• InChIKey: FXRBOTFCUYVHIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-5-methylthiophene-3-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-ethyl-5-methylthiophene-3-carbonyl)-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9173377
• LogD (pH = 7.4): 1.9173381
• Log P: 1.9173381
• 摩尔折射率: 95.6393 cm^3
• 极化性: 36.020103 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.45
• LOG S: -2.99
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4