8-(5-ethylthiophene-3-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

• ChemBase编号: 861150
• 分子式: C21H24N2O2S
• 平均质量: 368.49246
• 单一同位素质量: 368.15584902
• SMILES: c1(C(=O)N2CCC3(NC(=O)C(C3)c3ccccc3)CC2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCC2(CC1)NC(=O)C(C2)c1ccccc1
• InChI: InChI=1S/C21H24N2O2S/c1-2-17-12-16(14-26-17)20(25)23-10-8-21(9-11-23)13-18(19(24)22-21)15-6-4-3-5-7-15/h3-7,12,14,18H,2,8-11,13H2,1H3,(H,22,24)
• InChIKey: GPJRMHGKEWYZGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(5-ethylthiophene-3-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• IUPAC传统名: 8-(5-ethylthiophene-3-carbonyl)-3-phenyl-1,8-diazaspiro[4.5]decan-2-one
• 别名: 8-[(5-ethyl-3-thienyl)carbonyl]-3-phenyl-1,8-diazaspiro[4.5]decan-2-one

理论计算性质

JChem

• Acid pKa: 13.875698
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9996958
• LogD (pH = 7.4): 2.9996958
• Log P: 2.999696
• 摩尔折射率: 103.8959 cm^3
• 极化性: 39.505344 Å^3
• 极化表面积: 49.41 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: 1
• Log P: 2.05
• LOG S: -3.64
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 3