1-(2-methoxyethyl)-3-methyl-8-[(5-methylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 623156
• 分子式: C17H25N3O3S
• 平均质量: 351.4637
• 单一同位素质量: 351.16166268
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1sc(cc1)C)CC2)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(s1)C)C
• InChI: InChI=1S/C17H25N3O3S/c1-13-4-5-14(24-13)12-19-8-6-17(7-9-19)15(21)18(2)16(22)20(17)10-11-23-3/h4-5H,6-12H2,1-3H3
• InChIKey: PRYRKOLPBSXJMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-methyl-8-[(5-methylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-methyl-8-[(5-methylthiophen-2-yl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-methyl-8-[(5-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: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.681348
• LogD (pH = 7.4): -0.0609791
• Log P: 1.4883248
• 摩尔折射率: 93.9327 cm^3
• 极化性: 36.065884 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.04
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4