2-[5-(ethylsulfanyl)thiophene-2-carbonyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 766370
• 分子式: C17H24N2O3S2
• 平均质量: 368.51406
• 单一同位素质量: 368.12283464
• SMILES: C12(C(=O)N(CCC2)CCO)CN(C(=O)c2sc(cc2)SCC)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(s1)SCC
• InChI: InChI=1S/C17H24N2O3S2/c1-2-23-14-5-4-13(24-14)15(21)19-9-7-17(12-19)6-3-8-18(10-11-20)16(17)22/h4-5,20H,2-3,6-12H2,1H3
• InChIKey: RTPDPZVXJAODSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(ethylsulfanyl)thiophene-2-carbonyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[5-(ethylsulfanyl)thiophene-2-carbonyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[5-(ethylthio)-2-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): 1.4931694
• LogD (pH = 7.4): 1.4931698
• Log P: 1.4931698
• 摩尔折射率: 97.4415 cm^3
• 极化性: 37.418785 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.25
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 5