1-ethyl-3-methyl-8-[(3-methylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 499307
• 分子式: C16H23N3O2S
• 平均质量: 321.43772
• 单一同位素质量: 321.15109799
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1c(ccs1)C)CC2)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1sccc1C)C
• InChI: InChI=1S/C16H23N3O2S/c1-4-19-15(21)17(3)14(20)16(19)6-8-18(9-7-16)11-13-12(2)5-10-22-13/h5,10H,4,6-9,11H2,1-3H3
• InChIKey: ZORBESNNERATHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-methyl-8-[(3-methylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-3-methyl-8-[(3-methylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-3-methyl-8-[(3-methyl-2-thienyl)methyl]-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): -1.4890071
• LogD (pH = 7.4): 0.054202244
• Log P: 1.7596688
• 摩尔折射率: 87.6227 cm^3
• 极化性: 33.506508 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 1.45
• LOG S: -2.31
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 2