2-(2-hydroxyethyl)-8-(5-methylthiophene-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one

• ChemBase编号: 353363
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: c1(C(=O)N2CC3(CN(C(=O)CC3)CCO)CCC2)sc(cc1)C
• Canonical SMILES: OCCN1CC2(CCCN(C2)C(=O)c2ccc(s2)C)CCC1=O
• InChI: InChI=1S/C17H24N2O3S/c1-13-3-4-14(23-13)16(22)19-8-2-6-17(12-19)7-5-15(21)18(11-17)9-10-20/h3-4,20H,2,5-12H2,1H3
• InChIKey: KQWFQWCNQCTHNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-hydroxyethyl)-8-(5-methylthiophene-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• IUPAC传统名: 2-(2-hydroxyethyl)-8-(5-methylthiophene-2-carbonyl)-2,8-diazaspiro[5.5]undecan-3-one
• 别名: 2-(2-hydroxyethyl)-8-[(5-methyl-2-thienyl)carbonyl]-2,8-diazaspiro[5.5]undecan-3-one

理论计算性质

JChem

• LogD (pH = 5.5): 1.180329
• LogD (pH = 7.4): 1.1803292
• Log P: 1.1803292
• 摩尔折射率: 90.1764 cm^3
• 极化性: 34.274635 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 15.574227
• 质子受体: 3
• 质子供体: 1

Provided by Chembridge

• Log P: 0.91
• LOG S: -2.43
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 1