2-{8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide

• ChemBase编号: 397441
• 分子式: C28H35N5O3
• 平均质量: 489.6092
• 单一同位素质量: 489.27399001
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccc(N(C)C)cc1)CCc1ccccc1)CC(=O)N
• Canonical SMILES: NC(=O)CN1C(=O)N(C2(C1=O)CCN(CC2)C/C=C/c1ccc(cc1)N(C)C)CCc1ccccc1
• InChI: InChI=1S/C28H35N5O3/c1-30(2)24-12-10-23(11-13-24)9-6-17-31-19-15-28(16-20-31)26(35)32(21-25(29)34)27(36)33(28)18-14-22-7-4-3-5-8-22/h3-13H,14-21H2,1-2H3,(H2,29,34)/b9-6+
• InChIKey: WBSVRZTXWIOYEU-RMKNXTFCSA-N

名称和登记号

名称

• IUPAC标准名: 2-{8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• IUPAC传统名: 2-{8-[(2E)-3-[4-(dimethylamino)phenyl]prop-2-en-1-yl]-2,4-dioxo-1-(2-phenylethyl)-1,3,8-triazaspiro[4.5]decan-3-yl}acetamide
• 别名: 2-[8-{(2E)-3-[4-(dimethylamino)phenyl]-2-propen-1-yl}-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: 15.776727
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4935705
• LogD (pH = 7.4): 1.3200239
• Log P: 2.3786926
• 摩尔折射率: 142.9646 cm^3
• 极化性: 54.052433 Å^3
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -4.45
• 极化表面积: 90.19 Å^2
• 可自由旋转的化学键: 8