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

• ChemBase编号: 326736
• 分子式: C19H28N2O2S
• 平均质量: 348.50282
• 单一同位素质量: 348.18714915
• SMILES: C12(C(=O)N(CC(C)(C)C)CCC2)CN(C(=O)c2c(ccs2)C)CC1
• Canonical SMILES: O=C1N(CCCC21CCN(C2)C(=O)c1sccc1C)CC(C)(C)C
• InChI: InChI=1S/C19H28N2O2S/c1-14-6-11-24-15(14)16(22)20-10-8-19(13-20)7-5-9-21(17(19)23)12-18(2,3)4/h6,11H,5,7-10,12-13H2,1-4H3
• InChIKey: CPXJCYOCYIFDPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-(2,2-dimethylpropyl)-2-(3-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 7-(2,2-dimethylpropyl)-2-(3-methylthiophene-2-carbonyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 7-(2,2-dimethylpropyl)-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: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2717514
• LogD (pH = 7.4): 3.271754
• Log P: 3.271754
• 摩尔折射率: 97.6161 cm^3
• 极化性: 37.29069 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.74
• LOG S: -3.81
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3