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

• ChemBase编号: 389096
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cocc1)CC2)CC)C
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cocc1)C
• InChI: InChI=1S/C15H21N3O3/c1-3-18-14(20)16(2)13(19)15(18)5-7-17(8-6-15)10-12-4-9-21-11-12/h4,9,11H,3,5-8,10H2,1-2H3
• InChIKey: FNIQXHFZRNOZFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-8-(furan-3-ylmethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 1-ethyl-8-(furan-3-ylmethyl)-3-methyl-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 1-ethyl-8-(3-furylmethyl)-3-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): -2.153058
• LogD (pH = 7.4): -0.3789673
• Log P: 0.47361153
• 摩尔折射率: 78.205 cm^3
• 极化性: 29.971807 Å^3
• 极化表面积: 57.0 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: 0
• Log P: 0.53
• LOG S: -0.96
• 极化表面积: 57.0 Å^2
• 可自由旋转的化学键: 2