5-ethyl-5-{1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl}-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione

• ChemBase编号: 327264
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)Cc2c[nH]c3c2cccc3)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)C(=O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C24H30N4O3/c1-4-24(22(30)28(15-16(2)3)23(31)26-24)18-9-11-27(12-10-18)21(29)13-17-14-25-20-8-6-5-7-19(17)20/h5-8,14,18,25H,2,4,9-13,15H2,1,3H3,(H,26,31)
• InChIKey: PLQBIRBYFYELEY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-{1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl}-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-{1-[2-(1H-indol-3-yl)acetyl]piperidin-4-yl}-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• 别名: 5-ethyl-5-[1-(1H-indol-3-ylacetyl)-4-piperidinyl]-3-(2-methyl-2-propen-1-yl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.660083
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5627139
• LogD (pH = 7.4): 2.5626907
• Log P: 2.5627143
• 摩尔折射率: 118.7188 cm^3
• 极化性: 46.917477 Å^3
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.86
• LOG S: -5.21
• 极化表面积: 85.51 Å^2
• 可自由旋转的化学键: 5