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

• ChemBase编号: 792541
• 分子式: C22H28N6O3
• 平均质量: 424.49612
• 单一同位素质量: 424.22228879
• SMILES: N1(C(=O)N(C2(C1=O)CCN(Cc1cn(nc1)C)CC2)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)Cc1cnn(c1)C)CCc1ccccc1
• InChI: InChI=1S/C22H28N6O3/c1-25-14-18(13-24-25)15-26-11-8-22(9-12-26)20(30)27(16-19(23)29)21(31)28(22)10-7-17-5-3-2-4-6-17/h2-6,13-14H,7-12,15-16H2,1H3,(H2,23,29)
• InChIKey: DSTGZXOVPNOQLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 127.1208 cm^3
• 极化性: 44.31269 Å^3
• 极化表面积: 104.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.722858
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.434558
• LogD (pH = 7.4): -0.6649732
• Log P: 0.08859313

Provided by Chembridge

• 极化表面积: 104.77 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 6
• 质子供体: 1
• Log P: 0.36
• LOG S: -2.56