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

• ChemBase编号: 589001
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(OC)ccc1)CC)CC(=O)N
• Canonical SMILES: CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)OC)CC(=O)N
• InChI: InChI=1S/C19H26N4O4/c1-3-23-18(26)22(13-16(20)24)17(25)19(23)7-9-21(10-8-19)12-14-5-4-6-15(11-14)27-2/h4-6,11H,3,7-10,12-13H2,1-2H3,(H2,20,24)
• InChIKey: MCTRQBJSJBJSLD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.784137
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0089178
• LogD (pH = 7.4): -1.2537857
• Log P: -0.15326455
• 摩尔折射率: 100.0616 cm^3
• 极化性: 38.67942 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: 0.6
• LOG S: -1.35
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 4