2-(5-ethylthiophene-3-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 704197
• 分子式: C18H26N2O3S
• 平均质量: 350.47564
• 单一同位素质量: 350.1664137
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCOC)CC2)cc(sc1)CC
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1csc(c1)CC
• InChI: InChI=1S/C18H26N2O3S/c1-3-15-11-14(12-24-15)16(21)20-8-6-18(13-20)5-4-7-19(17(18)22)9-10-23-2/h11-12H,3-10,13H2,1-2H3
• InChIKey: KLYOGMSZETUSKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-ethylthiophene-3-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(5-ethylthiophene-3-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(5-ethyl-3-thienyl)carbonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0470428
• LogD (pH = 7.4): 2.047043
• Log P: 2.047043
• 摩尔折射率: 95.2723 cm^3
• 极化性: 36.17148 Å^3
• 极化表面积: 49.85 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 1.62
• LOG S: -3.14
• 极化表面积: 49.85 Å^2