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

• ChemBase编号: 424218
• 分子式: C17H31N3O4
• 平均质量: 341.44574
• 单一同位素质量: 341.23145649
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)CCOC)CC(C)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)C(CO)C)CC(C)C
• InChI: InChI=1S/C17H31N3O4/c1-13(2)11-19-15(22)17(20(16(19)23)9-10-24-4)5-7-18(8-6-17)14(3)12-21/h13-14,21H,5-12H2,1-4H3
• InChIKey: MFJZGWWLRHVLLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(1-hydroxypropan-2-yl)-1-(2-methoxyethyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 8-(1-hydroxypropan-2-yl)-1-(2-methoxyethyl)-3-(2-methylpropyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 8-(2-hydroxy-1-methylethyl)-3-isobutyl-1-(2-methoxyethyl)-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• Acid pKa: 15.12156
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8802912
• LogD (pH = 7.4): -1.1888638
• Log P: 0.17588562
• 摩尔折射率: 91.8292 cm^3
• 极化性: 35.881233 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.37
• LOG S: -1.48
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5