8-(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

• ChemBase编号: 778191
• 分子式: C17H27N3O3S
• 平均质量: 353.47958
• 单一同位素质量: 353.17731274
• SMILES: N1C(C(=O)N2CCC3(CN(C(=O)C3)CC)CC2)CSC(C1=O)(C)C
• Canonical SMILES: CCN1CC2(CC1=O)CCN(CC2)C(=O)C1CSC(C(=O)N1)(C)C
• InChI: InChI=1S/C17H27N3O3S/c1-4-19-11-17(9-13(19)21)5-7-20(8-6-17)14(22)12-10-24-16(2,3)15(23)18-12/h12H,4-11H2,1-3H3,(H,18,23)
• InChIKey: QSIZFVIBPUTACW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• IUPAC传统名: 8-(6,6-dimethyl-5-oxothiomorpholine-3-carbonyl)-2-ethyl-2,8-diazaspiro[4.5]decan-3-one
• 别名: 8-[(6,6-dimethyl-5-oxothiomorpholin-3-yl)carbonyl]-2-ethyl-2,8-diazaspiro[4.5]decan-3-one

理论计算性质

JChem

• Acid pKa: 11.104611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.49558732
• LogD (pH = 7.4): -0.4956621
• Log P: -0.49558613
• 摩尔折射率: 94.0394 cm^3
• 极化性: 36.592796 Å^3
• 极化表面积: 69.72 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: 3
• 质子供体: 1
• Log P: -0.21
• LOG S: -2.91
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2