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

• ChemBase编号: 443292
• 分子式: C13H23N3O3
• 平均质量: 269.34002
• 单一同位素质量: 269.17394161
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(CO)C)CC)C
• Canonical SMILES: OCC(N1CCC2(CC1)N(CC)C(=O)N(C2=O)C)C
• InChI: InChI=1S/C13H23N3O3/c1-4-16-12(19)14(3)11(18)13(16)5-7-15(8-6-13)10(2)9-17/h10,17H,4-9H2,1-3H3
• InChIKey: UNKGYZZTRCHTOV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(1-hydroxypropan-2-yl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-(1-hydroxypropan-2-yl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(2-hydroxy-1-methylethyl)-3-methyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.7208118
• LogD (pH = 7.4): -2.0293846
• Log P: -0.6646341
• 摩尔折射率: 71.7901 cm^3
• 极化性: 27.825565 Å^3
• 极化表面积: 64.09 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: 4
• 质子供体: 1
• Log P: -0.83
• LOG S: -1.05
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 2