2-[1-ethyl-8-(1-methoxypropan-2-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

• ChemBase编号: 673976
• 分子式: C15H26N4O4
• 平均质量: 326.39134
• 单一同位素质量: 326.19540533
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C(COC)C)CC)CC(=O)N
• Canonical SMILES: COCC(N1CCC2(CC1)N(CC)C(=O)N(C2=O)CC(=O)N)C
• InChI: InChI=1S/C15H26N4O4/c1-4-19-14(22)18(9-12(16)20)13(21)15(19)5-7-17(8-6-15)11(2)10-23-3/h11H,4-10H2,1-3H3,(H2,16,20)
• InChIKey: BHDTXDDPZLFURU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-ethyl-8-(1-methoxypropan-2-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC传统名: 2-[1-ethyl-8-(1-methoxypropan-2-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• 别名: 2-[1-ethyl-8-(2-methoxy-1-methylethyl)-2,4-dioxo-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.690109
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.469546
• LogD (pH = 7.4): -2.8130462
• Log P: -1.3504668
• 摩尔折射率: 84.4481 cm^3
• 极化性: 32.83373 Å^3
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.89
• LOG S: -0.58
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 4