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

• ChemBase编号: 416085
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1ccc(NC(=O)C)cc1)CC(C)C)C
• Canonical SMILES: CC(CN1C(=O)N(C(=O)C21CCN(CC2)Cc1ccc(cc1)NC(=O)C)C)C
• InChI: InChI=1S/C21H30N4O3/c1-15(2)13-25-20(28)23(4)19(27)21(25)9-11-24(12-10-21)14-17-5-7-18(8-6-17)22-16(3)26/h5-8,15H,9-14H2,1-4H3,(H,22,26)
• InChIKey: DZPVGOBULICTHJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.355079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.468647
• LogD (pH = 7.4): 0.27023593
• Log P: 1.4585716
• 摩尔折射率: 109.5502 cm^3
• 极化性: 41.640354 Å^3
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.3
• LOG S: -3.46
• 极化表面积: 72.96 Å^2
• 可自由旋转的化学键: 4