2-(4-ethyl-5-methylthiophene-3-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 862081
• 分子式: C19H28N2O3S
• 平均质量: 364.50222
• 单一同位素质量: 364.18206377
• SMILES: c1(C(=O)N2CC3(C(=O)N(CCC3)CCOC)CC2)c(c(sc1)C)CC
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1csc(c1CC)C
• InChI: InChI=1S/C19H28N2O3S/c1-4-15-14(2)25-12-16(15)17(22)21-9-7-19(13-21)6-5-8-20(18(19)23)10-11-24-3/h12H,4-11,13H2,1-3H3
• InChIKey: BODNNKCGRXRPOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-ethyl-5-methylthiophene-3-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-(4-ethyl-5-methylthiophene-3-carbonyl)-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(4-ethyl-5-methyl-3-thienyl)carbonyl]-7-(2-methoxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5604641
• LogD (pH = 7.4): 2.5604646
• Log P: 2.5604646
• 摩尔折射率: 100.3905 cm^3
• 极化性: 37.923447 Å^3
• 极化表面积: 49.85 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: 0
• Log P: 2.08
• LOG S: -3.63
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 5