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

• ChemBase编号: 487645
• 分子式: C18H26N2O2S2
• 平均质量: 366.54124
• 单一同位素质量: 366.14357008
• SMILES: C12(C(=O)N(CCC2)CCC)CN(C(=O)c2sc(cc2)SCC)CC1
• Canonical SMILES: CCCN1CCCC2(C1=O)CCN(C2)C(=O)c1ccc(s1)SCC
• InChI: InChI=1S/C18H26N2O2S2/c1-3-10-19-11-5-8-18(17(19)22)9-12-20(13-18)16(21)14-6-7-15(24-14)23-4-2/h6-7H,3-5,8-13H2,1-2H3
• InChIKey: DPOUEFIYWMPWIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(ethylsulfanyl)thiophene-2-carbonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-[5-(ethylsulfanyl)thiophene-2-carbonyl]-7-propyl-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-{[5-(ethylthio)-2-thienyl]carbonyl}-7-propyl-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0626013
• LogD (pH = 7.4): 3.062602
• Log P: 3.062602
• 摩尔折射率: 100.4218 cm^3
• 极化性: 38.60248 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.67
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 5