2-[8-(2,2-dimethylpropyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide

• ChemBase编号: 383832
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)CC(C)(C)C)CCc1ccccc1
• InChI: InChI=1S/C22H32N4O3/c1-21(2,3)16-24-13-10-22(11-14-24)19(28)25(15-18(23)27)20(29)26(22)12-9-17-7-5-4-6-8-17/h4-8H,9-16H2,1-3H3,(H2,23,27)
• InChIKey: MNBGBLNZLUZYCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[8-(2,2-dimethylpropyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• IUPAC传统名: 2-[8-(2,2-dimethylpropyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl]acetamide
• 别名: 2-[8-(2,2-dimethylpropyl)-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]dec-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.751903
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7931226
• LogD (pH = 7.4): -0.41955313
• Log P: 1.558564
• 摩尔折射率: 111.7471 cm^3
• 极化性: 43.494446 Å^3
• 极化表面积: 86.95 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: 4
• 质子供体: 1
• Log P: 2.32
• LOG S: -2.54
• 极化表面积: 86.95 Å^2
• 可自由旋转的化学键: 7