8-(5-chlorothiophene-2-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 848374
• 分子式: C15H19ClN2O2S
• 平均质量: 326.84156
• 单一同位素质量: 326.08557654
• SMILES: c1(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)sc(cc1)Cl
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C15H19ClN2O2S/c1-2-17-10-15(9-13(17)19)5-7-18(8-6-15)14(20)11-3-4-12(16)21-11/h3-4H,2,5-10H2,1H3
• InChIKey: QOVCPKABLAFETR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-chlorothiophene-2-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(5-chlorothiophene-2-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(5-chloro-2-thienyl)carbonyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.7509426
• LogD (pH = 7.4): 1.750943
• Log P: 1.750943
• 摩尔折射率: 83.0941 cm^3
• 极化性: 32.009945 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.38
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 2