3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(1H-indole-5-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 373125
• 分子式: C27H28N4O5
• 平均质量: 488.53502
• 单一同位素质量: 488.20597002
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc3c([nH]cc3)cc2)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(=O)c1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C27H28N4O5/c1-2-27(25(33)31(26(34)29-27)15-17-3-6-22-23(13-17)36-16-35-22)20-8-11-30(12-9-20)24(32)19-4-5-21-18(14-19)7-10-28-21/h3-7,10,13-14,20,28H,2,8-9,11-12,15-16H2,1H3,(H,29,34)
• InChIKey: BHPJLDVGBLETDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(1H-indole-5-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(2H-1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(1H-indole-5-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(1,3-benzodioxol-5-ylmethyl)-5-ethyl-5-[1-(1H-indol-5-ylcarbonyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.146867
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9556432
• LogD (pH = 7.4): 2.9555676
• Log P: 2.9556444
• 摩尔折射率: 131.6022 cm^3
• 极化性: 51.646015 Å^3
• 极化表面积: 103.97 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: 5
• 质子供体: 2
• Log P: 2.6
• LOG S: -5.81
• 极化表面积: 103.97 Å^2
• 可自由旋转的化学键: 4