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

• ChemBase编号: 506263
• 分子式: C15H25N3O3S
• 平均质量: 327.4423
• 单一同位素质量: 327.16166268
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C1CCSC1)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C1CSCC1)C
• InChI: InChI=1S/C15H25N3O3S/c1-16-13(19)15(18(14(16)20)8-9-21-2)4-6-17(7-5-15)12-3-10-22-11-12/h12H,3-11H2,1-2H3
• InChIKey: ZRCHUQXTYMPGTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-3-methyl-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-(2-methoxyethyl)-3-methyl-8-(thiolan-3-yl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-(2-methoxyethyl)-3-methyl-8-(tetrahydro-3-thienyl)-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): -3.387765
• LogD (pH = 7.4): -1.823084
• Log P: -0.15809754
• 摩尔折射率: 87.1156 cm^3
• 极化性: 33.91082 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.36
• LOG S: -1.45
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3