1,3-dimethyl-8-[2-(thiophen-3-yl)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 733724
• 分子式: C15H19N3O3S
• 平均质量: 321.39466
• 单一同位素质量: 321.11471248
• SMILES: N1(C(=O)N(C2(C1=O)CCN(C(=O)Cc1cscc1)CC2)C)C
• Canonical SMILES: O=C(N1CCC2(CC1)N(C)C(=O)N(C2=O)C)Cc1cscc1
• InChI: InChI=1S/C15H19N3O3S/c1-16-13(20)15(17(2)14(16)21)4-6-18(7-5-15)12(19)9-11-3-8-22-10-11/h3,8,10H,4-7,9H2,1-2H3
• InChIKey: SGXSFXHTMBGXDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-8-[2-(thiophen-3-yl)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1,3-dimethyl-8-[2-(thiophen-3-yl)acetyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1,3-dimethyl-8-(3-thienylacetyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.09376101
• LogD (pH = 7.4): 0.09376105
• Log P: 0.09376105
• 摩尔折射率: 82.4293 cm^3
• 极化性: 31.49788 Å^3
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 0.31
• LOG S: -3.12
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 2