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

• ChemBase编号: 422666
• 分子式: C20H28N4O4
• 平均质量: 388.46072
• 单一同位素质量: 388.2110554
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(NC(=O)C)cc1)CCOC)C
• Canonical SMILES: COCCN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C20H28N4O4/c1-15(25)21-17-6-4-16(5-7-17)14-23-10-8-20(9-11-23)18(26)22(2)19(27)24(20)12-13-28-3/h4-7H,8-14H2,1-3H3,(H,21,25)
• InChIKey: PGYBYGMVYGDBBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -2.81

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.355079
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7599251
• LogD (pH = 7.4): -1.0210419
• Log P: 0.16729292
• 摩尔折射率: 106.8495 cm^3
• 极化性: 40.516933 Å^3
• 极化表面积: 82.19 Å^2