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

• ChemBase编号: 847039
• 分子式: C17H24N2O3S
• 平均质量: 336.44906
• 单一同位素质量: 336.15076364
• SMILES: C12(C(=O)N(CCC2)CCOC)CN(C(=O)c2c(ccs2)C)CC1
• Canonical SMILES: COCCN1CCCC2(C1=O)CCN(C2)C(=O)c1sccc1C
• InChI: InChI=1S/C17H24N2O3S/c1-13-4-11-23-14(13)15(20)19-8-6-17(12-19)5-3-7-18(16(17)21)9-10-22-2/h4,11H,3,5-10,12H2,1-2H3
• InChIKey: YHROPYQROBEZDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2-methoxyethyl)-2-(3-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2-methoxyethyl)-2-(3-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2-methoxyethyl)-2-[(3-methyl-2-thienyl)carbonyl]-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): 1.6024742
• LogD (pH = 7.4): 1.6024746
• Log P: 1.6024746
• 摩尔折射率: 90.5173 cm^3
• 极化性: 34.34089 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.49
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3