2-{1-ethyl-2,4-dioxo-8-[(3-phenoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 573212
• 分子式: C24H28N4O4
• 平均质量: 436.50352
• 单一同位素质量: 436.2110554
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(Oc2ccccc2)ccc1)CC)CC(=O)N
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)Oc1ccccc1)CC(=O)N
• InChI: InChI=1S/C24H28N4O4/c1-2-28-23(31)27(17-21(25)29)22(30)24(28)11-13-26(14-12-24)16-18-7-6-10-20(15-18)32-19-8-4-3-5-9-19/h3-10,15H,2,11-14,16-17H2,1H3,(H2,25,29)
• InChIKey: CDXMPALMLLIPKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-ethyl-2,4-dioxo-8-[(3-phenoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-{1-ethyl-2,4-dioxo-8-[(3-phenoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-[1-ethyl-2,4-dioxo-8-(3-phenoxybenzyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.782325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2904023
• LogD (pH = 7.4): 0.4741732
• Log P: 1.5046939
• 摩尔折射率: 119.8392 cm^3
• 极化性: 46.457 Å^3
• 极化表面积: 96.18 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: 2.78
• LOG S: -2.81
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 6