N-ethyl-2-(methoxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide

• ChemBase编号: 403911
• 分子式: C12H20N4O3
• 平均质量: 268.3122
• 单一同位素质量: 268.15354052
• SMILES: C12(N=C(NC1=O)COC)CCN(C(=O)NCC)CC2
• Canonical SMILES: COCC1=NC2(C(=O)N1)CCN(CC2)C(=O)NCC
• InChI: InChI=1S/C12H20N4O3/c1-3-13-11(18)16-6-4-12(5-7-16)10(17)14-9(15-12)8-19-2/h3-8H2,1-2H3,(H,13,18)(H,14,15,17)
• InChIKey: BYQUQLVOKRWVHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-(methoxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
• IUPAC传统名: N-ethyl-2-(methoxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide
• 别名: N-ethyl-2-(methoxymethyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxamide

理论计算性质

JChem

• Acid pKa: 12.946629
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5515108
• LogD (pH = 7.4): -1.5493772
• Log P: -1.5493488
• 摩尔折射率: 68.964 cm^3
• 极化性: 26.443592 Å^3
• 极化表面积: 83.03 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: 2
• Log P: -2.25
• LOG S: -0.55
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 3